2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid

C14H11ClN2O4 — CID 66256865

IUPAC2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
SMILESCc1cccc(Cl)c1Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H11ClN2O4/c1-8-3-2-4-11(15)13(8)16-12-7-9(17(20)21)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyPJUQHDKBKZKCKV-UHFFFAOYSA-N
MW306.71 g/mol
LogP4.00
Rot. Bonds4

About 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid

2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid (PubChem CID 66256865) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
PubChem CID66256865
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid
SMILESCc1cccc(Cl)c1Nc1cc([N+](=O)[O-])ccc1C(=O)O
InChIInChI=1S/C14H11ClN2O4/c1-8-3-2-4-11(15)13(8)16-12-7-9(17(20)21)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19)
InChIKeyPJUQHDKBKZKCKV-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-(2-bromo-3-chloroanilino)-4-nitrobenzoic acid
CID 103480404
4-chloro-2-(2,6-dimethylanilino)benzoic acid
CID 14550445
2-(2-bromo-6-fluoroanilino)-4-nitrobenzoic acid
CID 107600924
N-(2-chloro-6-methylphenyl)-2-iodo-5-nitrobenzamide
CID 66255521
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
3-[(2-chloro-4-nitrobenzoyl)amino]-2-methylbenzoic acid
CID 28671552
3-(2,6-dimethylanilino)-4-(2-hydroxy-4-nitroanilino)cyclobut-3-ene-1,2-dione
CID 59068113
2,6-dichloro-N-(2-methyl-5-nitrophenyl)benzamide
CID 4534169
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
2-[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]-4-nitrobenzoic acid
CID 106189992
3-chloro-N-(2-methyl-5-nitrophenyl)-2-nitrobenzamide
CID 22238135

Frequently Asked Questions

What is the IUPAC name of 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid?
The IUPAC name of 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid (CID 66256865) is 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid is Cc1cccc(Cl)c1Nc1cc([N+](=O)[O-])ccc1C(=O)O.
What is the InChIKey of 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid?
The InChIKey is PJUQHDKBKZKCKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-3-2-4-11(15)13(8)16-12-7-9(17(20)21)5-6-10(12)14(18)19/h2-7,16H,1H3,(H,18,19).
What are the key properties of 2-(2-chloro-6-methylanilino)-4-nitrobenzoic acid?
2-(2-chloro-6-methylanilino)-4-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-6-methylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 66256865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).