3-(Methylamino)-2-nitrobenzoic Acid - CAS 124341-37-3

Catalog:	BB058954
Product Name:	3-(Methylamino)-2-nitrobenzoic Acid
CAS:	124341-37-3
Synonyms:	3-(Methylamino)-2-nitrobenzoic acid; 3-Methylamino-2-nitro-benzoic acid; Benzoic acid, 3-(methylamino)-2-nitro- (9CI); 3-(Methylamino)-2-nitrobenzoicacid

Technical Data

IUPAC Name:	3-(methylamino)-2-nitrobenzoic acid
Description:	3-(Methylamino)-2-nitrobenzoic Acid is an intermediate in the synthesis of Endophenazine B (E555485), a new phenazine antibiotic isolated from the arthropod associated endosymbiont Streptomyces anulatus and shows antimicrobial activities against Gram-positive bacteria and some filamentous fungi, and herbicidal activity against Lemna minor (duckweed).
Molecular Weight:	196.16
Molecular Formula:	C8H8N2O4
Canonical SMILES:	CNC1=CC=CC(=C1[N+](=O)[O-])C(=O)O
InChI:	InChI=1S/C8H8N2O4/c1-9-6-4-2-3-5(8(11)12)7(6)10(13)14/h2-4,9H,1H3,(H,11,12)
InChI Key:	HBPWEPWMMRSMIZ-UHFFFAOYSA-N
Appearance:	Yellow Solid
References:	Gebhardt, K., et al. J. Antibiot., 55, 794 (2002).

Complexity:	238
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	196.04840674
Formal Charge:	0
Heavy Atom Count:	14
Hydrogen Bond Acceptor Count:	5
Hydrogen Bond Donor Count:	2
Isotope Atom Count:	0
Monoisotopic Mass:	196.04840674
Rotatable Bond Count:	2
Topological Polar Surface Area:	95.2Å²
Undefined Atom Stereocenter Count:	0
Undefined Bond Stereocenter Count:	0
XLogP3:	1.8