2-(3-methylanilino)-5-nitrobenzoic acid

C14H12N2O4 — CID 3130546

IUPAC2-(3-methylanilino)-5-nitrobenzoic acid
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyOSSMYPCKJASJKJ-UHFFFAOYSA-N
MW272.26 g/mol
LogP3.35
Rot. Bonds4

About 2-(3-methylanilino)-5-nitrobenzoic acid

2-(3-methylanilino)-5-nitrobenzoic acid (PubChem CID 3130546) has the molecular formula C14H12N2O4 and a molecular weight of 272.26 g/mol. Its IUPAC name is 2-(3-methylanilino)-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-methylanilino)-5-nitrobenzoic acid
PubChem CID3130546
Molecular FormulaC14H12N2O4
Molecular Weight272.26 g/mol
Exact Mass272.08
IUPAC Name2-(3-methylanilino)-5-nitrobenzoic acid
SMILESCc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18)
InChIKeyOSSMYPCKJASJKJ-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

2-(3-methylanilino)-5-nitrobenzoate
CID 7410447
5-methyl-2-(3-methylanilino)benzoic acid
CID 19749262
5-nitro-2-(2,4,6-trimethylanilino)benzoic acid
CID 23941296
2-[3-(2-carboxy-4-methylanilino)anilino]-5-methylbenzoic acid
CID 10785748
2-(4-benzoylanilino)-5-nitrobenzoic acid
CID 18358190
5-nitro-2-(thiophen-3-ylamino)benzoic acid
CID 66353952
2-(3-acetamidoanilino)-5-methylbenzoic acid
CID 62515495
2-(2,2-dimethylhydrazinyl)-5-nitrobenzoic acid
CID 83016908
2-(azepan-1-yl)-N-(3-methylphenyl)-5-nitrobenzamide
CID 2948692
2-methyl-3-(4-nitroanilino)benzoic acid
CID 4763865
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
CID 159218674
2-[(3-chlorophenyl)carbamoylamino]-5-nitrobenzoic acid
CID 16778187

Frequently Asked Questions

What is the IUPAC name of 2-(3-methylanilino)-5-nitrobenzoic acid?
The IUPAC name of 2-(3-methylanilino)-5-nitrobenzoic acid (CID 3130546) is 2-(3-methylanilino)-5-nitrobenzoic acid.
What is the SMILES notation for 2-(3-methylanilino)-5-nitrobenzoic acid?
The canonical SMILES for 2-(3-methylanilino)-5-nitrobenzoic acid is Cc1cccc(Nc2ccc([N+](=O)[O-])cc2C(=O)O)c1.
What is the InChIKey of 2-(3-methylanilino)-5-nitrobenzoic acid?
The InChIKey is OSSMYPCKJASJKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O4/c1-9-3-2-4-10(7-9)15-13-6-5-11(16(19)20)8-12(13)14(17)18/h2-8,15H,1H3,(H,17,18).
What are the key properties of 2-(3-methylanilino)-5-nitrobenzoic acid?
2-(3-methylanilino)-5-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 2-(3-methylanilino)-5-nitrobenzoic acid is sourced from PubChem (CID 3130546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).