3-(3,4-dimethylanilino)-2-nitrobenzoic acid

C15H14N2O4 — CID 115542113

IUPAC3-(3,4-dimethylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H14N2O4/c1-9-6-7-11(8-10(9)2)16-13-5-3-4-12(15(18)19)14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyFENPWNLMPWNNOQ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.65
Rot. Bonds4

About 3-(3,4-dimethylanilino)-2-nitrobenzoic acid

3-(3,4-dimethylanilino)-2-nitrobenzoic acid (PubChem CID 115542113) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(3,4-dimethylanilino)-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(3,4-dimethylanilino)-2-nitrobenzoic acid
PubChem CID115542113
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(3,4-dimethylanilino)-2-nitrobenzoic acid
SMILESCc1ccc(Nc2cccc(C(=O)O)c2[N+](=O)[O-])cc1C
InChIInChI=1S/C15H14N2O4/c1-9-6-7-11(8-10(9)2)16-13-5-3-4-12(15(18)19)14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyFENPWNLMPWNNOQ-UHFFFAOYSA-N
XLogP3.65
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.65
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

5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
3-(2,4-dimethylanilino)-2-nitrobenzoic acid
CID 115542063
3-(5-fluoro-2-methylanilino)-2-nitrobenzoic acid
CID 115542088
3-(3-bromo-4-fluoroanilino)-2-nitrobenzoic acid
CID 104779774
3-(2-bromo-3-methylanilino)-2-nitrobenzoic acid
CID 115542604
N-(3-chloro-4-methylphenyl)-3-fluoro-2-nitroaniline
CID 63549745
2-methyl-3-(4-nitroanilino)benzoic acid
CID 4763865
2-methyl-5-(4-methyl-2-nitroanilino)benzoic acid
CID 63654393
3-(2-chloroanilino)-2-nitrobenzoic acid
CID 115542075
3-(5-chloro-2-fluoroanilino)-2-nitrobenzoic acid
CID 115542164
3-(2,5-dibromoanilino)-2-nitrobenzoic acid
CID 115542274
3-N-(4-methoxy-3-methylphenyl)-2-nitrobenzene-1,3-diamine
CID 80802218

Frequently Asked Questions

What is the IUPAC name of 3-(3,4-dimethylanilino)-2-nitrobenzoic acid?
The IUPAC name of 3-(3,4-dimethylanilino)-2-nitrobenzoic acid (CID 115542113) is 3-(3,4-dimethylanilino)-2-nitrobenzoic acid.
What is the SMILES notation for 3-(3,4-dimethylanilino)-2-nitrobenzoic acid?
The canonical SMILES for 3-(3,4-dimethylanilino)-2-nitrobenzoic acid is Cc1ccc(Nc2cccc(C(=O)O)c2[N+](=O)[O-])cc1C.
What is the InChIKey of 3-(3,4-dimethylanilino)-2-nitrobenzoic acid?
The InChIKey is FENPWNLMPWNNOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-6-7-11(8-10(9)2)16-13-5-3-4-12(15(18)19)14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 3-(3,4-dimethylanilino)-2-nitrobenzoic acid?
3-(3,4-dimethylanilino)-2-nitrobenzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.65, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,4-dimethylanilino)-2-nitrobenzoic acid is sourced from PubChem (CID 115542113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).