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

C15H14N2O4 — CID 82769872

IUPAC3-(2,3-dimethylanilino)-4-nitrobenzoic acid
SMILESCc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H14N2O4/c1-9-4-3-5-12(10(9)2)16-13-8-11(15(18)19)6-7-14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyIMKWIINTFHCLOR-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.65
Rot. Bonds4

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

3-(2,3-dimethylanilino)-4-nitrobenzoic acid (PubChem CID 82769872) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 3-(2,3-dimethylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2,3-dimethylanilino)-4-nitrobenzoic acid
PubChem CID82769872
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name3-(2,3-dimethylanilino)-4-nitrobenzoic acid
SMILESCc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1C
InChIInChI=1S/C15H14N2O4/c1-9-4-3-5-12(10(9)2)16-13-8-11(15(18)19)6-7-14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19)
InChIKeyIMKWIINTFHCLOR-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

3-(2-methylanilino)-4-nitrobenzoic acid
CID 82784154
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
3-[3-(carboxymethyl)anilino]-4-nitrobenzoic acid
CID 155290854
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
3-(2-chloro-4-iodoanilino)-4-nitrobenzoic acid
CID 107607022
methanesulfonic acid;3-methyl-4-nitrobenzoic acid
CID 159529273

Frequently Asked Questions

What is the IUPAC name of 3-(2,3-dimethylanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(2,3-dimethylanilino)-4-nitrobenzoic acid (CID 82769872) is 3-(2,3-dimethylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2,3-dimethylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2,3-dimethylanilino)-4-nitrobenzoic acid is Cc1cccc(Nc2cc(C(=O)O)ccc2[N+](=O)[O-])c1C.
What is the InChIKey of 3-(2,3-dimethylanilino)-4-nitrobenzoic acid?
The InChIKey is IMKWIINTFHCLOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-9-4-3-5-12(10(9)2)16-13-8-11(15(18)19)6-7-14(13)17(20)21/h3-8,16H,1-2H3,(H,18,19).
What are the key properties of 3-(2,3-dimethylanilino)-4-nitrobenzoic acid?
3-(2,3-dimethylanilino)-4-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-(2,3-dimethylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82769872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).