5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid

C14H11ClN2O4 — CID 104835176

IUPAC5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H11ClN2O4/c1-8-5-6-9(7-10(8)14(18)19)16-12-4-2-3-11(15)13(12)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyWPOMXBUEEWXEEJ-UHFFFAOYSA-N
MW306.71 g/mol
LogP4.00
Rot. Bonds4

About 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid

5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid (PubChem CID 104835176) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.71 g/mol. Its IUPAC name is 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid.

Molecular Properties

Compound Name5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
PubChem CID104835176
Molecular FormulaC14H11ClN2O4
Molecular Weight306.71 g/mol
Exact Mass306.04
IUPAC Name5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
SMILESCc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O
InChIInChI=1S/C14H11ClN2O4/c1-8-5-6-9(7-10(8)14(18)19)16-12-4-2-3-11(15)13(12)17(20)21/h2-7,16H,1H3,(H,18,19)
InChIKeyWPOMXBUEEWXEEJ-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

3-(3,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542113
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
5-(3-chloro-2-nitrophenyl)sulfanyl-2-methylbenzoic acid
CID 104835522
2-methyl-5-[(3-nitro-4-pyridinyl)amino]benzoic acid
CID 63653876
2-chloro-N-(3-chloro-2-nitrophenyl)-6-methylaniline
CID 113459316
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935

Frequently Asked Questions

What is the IUPAC name of 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid?
The IUPAC name of 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid (CID 104835176) is 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid.
What is the SMILES notation for 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid?
The canonical SMILES for 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid is Cc1ccc(Nc2cccc(Cl)c2[N+](=O)[O-])cc1C(=O)O.
What is the InChIKey of 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid?
The InChIKey is WPOMXBUEEWXEEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2O4/c1-8-5-6-9(7-10(8)14(18)19)16-12-4-2-3-11(15)13(12)17(20)21/h2-7,16H,1H3,(H,18,19).
What are the key properties of 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid?
5-(3-chloro-2-nitroanilino)-2-methylbenzoic 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 5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid is sourced from PubChem (CID 104835176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).