2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid

C15H12ClNO4 — CID 21128606

IUPAC2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-8-6-7-10(15(20)21)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21)
InChIKeyNTWCBWJYABPHCX-UHFFFAOYSA-N
MW305.72 g/mol
LogP3.79
Rot. Bonds4

About 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid

2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid (PubChem CID 21128606) has the molecular formula C15H12ClNO4 and a molecular weight of 305.72 g/mol. Its IUPAC name is 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid.

Molecular Properties

Compound Name2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
PubChem CID21128606
Molecular FormulaC15H12ClNO4
Molecular Weight305.72 g/mol
Exact Mass305.05
IUPAC Name2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)c(Nc2ccccc2C(=O)O)c1Cl
InChIInChI=1S/C15H12ClNO4/c1-8-6-7-10(15(20)21)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21)
InChIKeyNTWCBWJYABPHCX-UHFFFAOYSA-N
XLogP3.79
TPSA86.63 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.72
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

6-(2,6-dichloro-3-methylanilino)(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 164516784
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-(3,6-dichloro-2-methylanilino)benzoic acid
CID 76852316
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;hydrate
CID 23663959
sodium;2-(2,6-dichloro-3-methylanilino)benzoate;dihydrate
CID 23702523
2-(2,6-dichloro-3-methylanilino)-N-(hydroxymethyl)benzamide
CID 57034426
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
2-[2-(2,6-dichloro-3-methylanilino)benzoyl]oxyacetic acid
CID 19842359
4-butyl-1,2-diphenylpyrazolidine-3,5-dione;2-(2,6-dichloro-3-methylanilino)benzoic acid
CID 174808608
2-(2-benzoylanilino)-3-methylbenzoic acid
CID 22294681
3-chloro-2-(2-chloroanilino)benzoic acid
CID 615153
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid?
The IUPAC name of 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid (CID 21128606) is 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid.
What is the SMILES notation for 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid?
The canonical SMILES for 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid is Cc1ccc(C(=O)O)c(Nc2ccccc2C(=O)O)c1Cl.
What is the InChIKey of 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid?
The InChIKey is NTWCBWJYABPHCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClNO4/c1-8-6-7-10(15(20)21)13(12(8)16)17-11-5-3-2-4-9(11)14(18)19/h2-7,17H,1H3,(H,18,19)(H,20,21).
What are the key properties of 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid?
2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid has a molecular weight of 305.72 g/mol, XLogP of 3.79, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-carboxyanilino)-3-chloro-4-methylbenzoic acid is sourced from PubChem (CID 21128606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).