CAS 31349-48-1

1 2D Structure

CAS 31349-48-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

4-(1-methyl-5-nitrobenzimidazol-2-yl)butanoic acid

2.1.2 InChI

InChI=1S/C12H13N3O4/c1-14-10-6-5-8(15(18)19)7-9(10)13-11(14)3-2-4-12(16)17/h5-7H,2-4H2,1H3,(H,16,17)

2.1.3 InChI Key

SWYGVZPCQZGGPU-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CN1C2=C(C=C(C=C2)[N+](=O)[O-])N=C1CCCC(=O)O

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 31349-48-1

2. 4-(1-methyl-5-nitro-1h-benzimidazol-2-yl)butanoic Acid

3. 4-(1-methyl-5-nitro-1h-benzo[d]imidazol-2-yl)butanoic Acid

4. 4-(1-methyl-5-nitro-1h-benzoimidazol-2-yl)-butyric Acid

5. 1-methyl-5-nitro-2-benzimidazolebutyric Acid

6. Schembl15326938

7. Zinc814389

8. Akos000104310

9. Db-068440

10. Ft-0696943

11. Sr-01000368554

12. Sr-01000368554-1

13. 1-methyl-5-nitro-1h-benzo[d]imidazole-2-butanoic Acid

14. 4-(1-methyl-5-nitro-1 H-benzoimidazol-2-yl)-butyric Acid

2.3 Create Date

2005-07-10

3 Chemical and Physical Properties

Molecular Formula	C₁₂H₁₃N₃O₄
Molecular Weight	263.25 g/mol
XLogP3	1.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	263.09060590 g/mol
Monoisotopic Mass	263.09060590 g/mol
Topological Polar Surface Area	101 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	357
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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