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Also known as: 77469-62-6, 3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1h-pyridazin-6-one, 4,5-dihydro-5-methyl-6-[3-nitro-4-[(phenylmethyl)amino]phenyl]-3(2h)-pyridazinone, 6-[4-(benzylamino)-3-nitrophenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one, 6-(4-benzylamino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one, Schembl1994538
Molecular Formula
C18H18N4O3
Molecular Weight
338.4  g/mol
InChI Key
YFJQPSKUCIGNDT-UHFFFAOYSA-N

CAS	77469-62-6
1 2D Structure

CAS	77469-62-6

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1H-pyridazin-6-one
2.1.2 InChI
InChI=1S/C18H18N4O3/c1-12-9-17(23)20-21-18(12)14-7-8-15(16(10-14)22(24)25)19-11-13-5-3-2-4-6-13/h2-8,10,12,19H,9,11H2,1H3,(H,20,23)
2.1.3 InChI Key
YFJQPSKUCIGNDT-UHFFFAOYSA-N
2.1.4 Canonical SMILES
CC1CC(=O)NN=C1C2=CC(=C(C=C2)NCC3=CC=CC=C3)[N+](=O)[O-]
2.2 Synonyms
2.2.1 Depositor-Supplied Synonyms

1. 77469-62-6

2. 3-[4-(benzylamino)-3-nitrophenyl]-4-methyl-4,5-dihydro-1h-pyridazin-6-one

3. 4,5-dihydro-5-methyl-6-[3-nitro-4-[(phenylmethyl)amino]phenyl]-3(2h)-pyridazinone

4. 6-[4-(benzylamino)-3-nitrophenyl]-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

5. 6-(4-benzylamino-3-nitrophenyl)-5-methyl-2,3,4,5-tetrahydropyridazin-3-one

6. Schembl1994538

7. Yfjqpskucigndt-uhfffaoysa-n

8. Dtxsid001132886

9. Db-087947

10. A865232

11. J-518019

12. 5-methyl-6-(3-nitro-4-benzylamino-phenyl)-4,5-dihydro-2h-pyridazine-3-one

13. 6-(4-benzylamino-3-nitro-phenyl)-5-methyl-4,5-dihydro-2h-pyridazin-3-one

14. 6-(4-benzylamino-3-nitrophenyl)-5-methyl-4,5-dihydro-2h-pyridazin-3-one

15. 4,5-dihydro-5-methyl-6-(3-nitro-4-((phenylmethyl)amino)phenyl)-3(2h)pyridazinone

16. 5-methyl-6-[3'-nitro-4'-benzylamino-phenyl]-4,5-dihydro-3(2h)-pyridazinone

2.3 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 338.4 g/mol
Molecular Formula C18H18N4O3
XLogP33.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count4
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area99.3
Heavy Atom Count25
Formal Charge0
Complexity525
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1
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