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CHEMISTRY

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Chemistry

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Also known as: 1954-97-8, 3-(methylcarbamoyl)-5-nitrobenzoic acid, 3-((methylamino)carbonyl)-5-nitrobenzoic acid, 5-nitro-isophthalic acid monomethyl amide, N-methyl-5-nitro-isophthalamic acid, 3-carboxy-5-nitro-n-methylbenzamide

Molecular Formula

C₉H₈N₂O₅

Molecular Weight

224.17 g/mol

InChI Key

GVKLFFIPALKQFM-UHFFFAOYSA-N

FDA UNII

VM83HK2U5U

CAS 1954-97-8

1 2D Structure

CAS 1954-97-8

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

3-(methylcarbamoyl)-5-nitrobenzoic acid

2.1.2 InChI

InChI=1S/C9H8N2O5/c1-10-8(12)5-2-6(9(13)14)4-7(3-5)11(15)16/h2-4H,1H3,(H,10,12)(H,13,14)

2.1.3 InChI Key

GVKLFFIPALKQFM-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CNC(=O)C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O

2.2 Other Identifiers

2.2.1 UNII

VM83HK2U5U

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. 1954-97-8

2. 3-(methylcarbamoyl)-5-nitrobenzoic Acid

3. 3-((methylamino)carbonyl)-5-nitrobenzoic Acid

4. 5-nitro-isophthalic Acid Monomethyl Amide

5. N-methyl-5-nitro-isophthalamic Acid

6. 3-carboxy-5-nitro-n-methylbenzamide

7. Einecs 217-788-9

8. Vm83hk2u5u

9. Schembl15329823

10. Dtxsid30941311

11. Gvklffipalkqfm-uhfffaoysa-n

12. Db-044910

13. Ns00046607

14. A813814

15. Benzoic Acid, 3-[(methylamino)carbonyl]-5-nitro-

16. 3-[hydroxy(methylimino)methyl]-5-nitrobenzoic Acid

17. W-109731

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₉H₈N₂O₅
Molecular Weight	224.17 g/mol
XLogP3	0.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	2
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	112
Heavy Atom Count	16
Formal Charge	0
Complexity	312
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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