2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid

C14H11ClN2O4 — CID 115932151

IUPAC2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
SMILESCc1ccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O4/c1-8-5-6-11(10(15)7-8)16-13-9(14(18)19)3-2-4-12(13)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyFOSNJZUUMKGFLL-UHFFFAOYSA-N
MW306.71 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid

2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid (PubChem CID 115932151) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
PubChem CID115932151
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid
SMILESCc1ccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H11ClN2O4/c1-8-5-6-11(10(15)7-8)16-13-9(14(18)19)3-2-4-12(13)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyFOSNJZUUMKGFLL-UHFFFAOYSA-N
XLogP4.00
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.71
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(5-bromo-2-chloroanilino)-3-nitrobenzoic acid
CID 115932389
2-chloro-N-(2-chloro-4-methylphenyl)-3-nitrobenzamide
CID 115930887
2-(2-bromo-5-chloroanilino)-3-nitrobenzoic acid
CID 115932536
2-[(4-methyl-2-nitrophenyl)carbamoyl]-3-nitrobenzoic acid
CID 4227551
2-(2-chloro-4-methylanilino)-3,4-difluorobenzoic acid
CID 142266274
2-bromo-3-nitrobenzoic acid;2-chloroaniline;2-(2-chloroanilino)-3-nitrobenzoic acid;methane
CID 157398060
3-bromo-2-(4-chloro-2-nitroanilino)benzoic acid
CID 139392425
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
4-(2-chloro-4-methylanilino)-3-nitrobenzamide
CID 9251287
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
2-[(4,5-dimethyl-1,3-thiazol-2-yl)amino]-3-nitrobenzoic acid
CID 115932251
3-nitro-2-(quinolin-8-ylamino)benzoic acid
CID 11001355

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid?
The IUPAC name of 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid (CID 115932151) is 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid.
What is the SMILES notation for 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid?
The canonical SMILES for 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid is Cc1ccc(Nc2c(C(=O)O)cccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid?
The InChIKey is FOSNJZUUMKGFLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-5-6-11(10(15)7-8)16-13-9(14(18)19)3-2-4-12(13)17(20)21/h2-7,16H,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid?
2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid has a molecular weight of 306.71 g/mol, XLogP of 4.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-chloro-4-methylanilino)-3-nitrobenzoic acid is sourced from PubChem (CID 115932151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).