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

C14H12N2O4 — CID 82784154

IUPAC3-(2-methylanilino)-4-nitrobenzoic acid
SMILESCc1ccccc1Nc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-9-4-2-3-5-11(9)15-12-8-10(14(17)18)6-7-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyGUARLEBMVHRLHL-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

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

3-(2-methylanilino)-4-nitrobenzoic acid (PubChem CID 82784154) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 3-(2-methylanilino)-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-methylanilino)-4-nitrobenzoic acid
PubChem CID82784154
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name3-(2-methylanilino)-4-nitrobenzoic acid
SMILESCc1ccccc1Nc1cc(C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H12N2O4/c1-9-4-2-3-5-11(9)15-12-8-10(14(17)18)6-7-13(12)16(19)20/h2-8,15H,1H3,(H,17,18)
InChIKeyGUARLEBMVHRLHL-UHFFFAOYSA-N
XLogP3.35
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.26
LogP ≤ 53.35
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-(2,3-dimethylanilino)-4-nitrobenzoic acid
CID 82769872
3-(2-bromoanilino)-4-nitrobenzoic acid
CID 82784705
3-(4-methylanilino)-4-nitrobenzoic acid
CID 82784566
3-(methylamino)-4-nitrobenzoic acid
CID 22184623
4-(2-methylanilino)-3-nitrobenzamide
CID 4883898
4-nitro-3-(4-propan-2-ylanilino)benzoic acid
CID 155290351
4-anilino-3-nitrobenzoic acid
CID 3824366
3-(3-methylsulfanylanilino)-4-nitrobenzoic acid
CID 82769534
benzene-1,3-dicarboxylic acid;N-methyl-2-nitroaniline
CID 174776789
4-nitro-3-(propan-2-ylamino)benzoic acid;hydrochloride
CID 70089128
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-methylanilino)-4-nitrobenzoic acid?
The IUPAC name of 3-(2-methylanilino)-4-nitrobenzoic acid (CID 82784154) is 3-(2-methylanilino)-4-nitrobenzoic acid.
What is the SMILES notation for 3-(2-methylanilino)-4-nitrobenzoic acid?
The canonical SMILES for 3-(2-methylanilino)-4-nitrobenzoic acid is Cc1ccccc1Nc1cc(C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 3-(2-methylanilino)-4-nitrobenzoic acid?
The InChIKey is GUARLEBMVHRLHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-4-2-3-5-11(9)15-12-8-10(14(17)18)6-7-13(12)16(19)20/h2-8,15H,1H3,(H,17,18).
What are the key properties of 3-(2-methylanilino)-4-nitrobenzoic acid?
3-(2-methylanilino)-4-nitrobenzoic acid has a molecular weight of 272.26 g/mol, XLogP of 3.35, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methylanilino)-4-nitrobenzoic acid is sourced from PubChem (CID 82784154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).