5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid

C15H14N2O4 — CID 45444592

IUPAC5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyXQFAKEQNDCNXJZ-UHFFFAOYSA-N
MW286.29 g/mol
LogP3.21
Rot. Bonds5

About 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid

5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid (PubChem CID 45444592) has the molecular formula C15H14N2O4 and a molecular weight of 286.29 g/mol. Its IUPAC name is 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid.

Molecular Properties

Compound Name5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
PubChem CID45444592
Molecular FormulaC15H14N2O4
Molecular Weight286.29 g/mol
Exact Mass286.10
IUPAC Name5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid
SMILESCc1ccccc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1
InChIInChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h2-8,16H,9H2,1H3,(H,18,19)
InChIKeyXQFAKEQNDCNXJZ-UHFFFAOYSA-N
XLogP3.21
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 53.21
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-bromo-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 82864865
2-fluoro-5-[(2-nitrophenyl)methylamino]benzoic acid
CID 43727807
2-bromo-4-[(2-nitrophenyl)methylamino]benzoic acid
CID 107281821
5-(2-hydroxyethylamino)-2-nitrobenzoic acid
CID 60649633
5-[(3-chlorophenyl)methylamino]-2-nitrobenzoic acid
CID 45444222
5-[(5-methyl-1,2,4-oxadiazol-3-yl)methylamino]-2-nitrobenzoic acid
CID 106400542
5-[(4-methyl-1,3-thiazol-5-yl)methylamino]-2-nitrobenzoic acid
CID 63283620
5-[(3,5-dimethyl-1,2-oxazol-4-yl)methylamino]-2-nitrobenzoic acid
CID 79232708
2-[(2-methylphenyl)methylamino]-5-nitrobenzoic acid
CID 60661537
6-[(2-methylphenyl)methylamino]-5-nitropyridine-3-carboxylic acid
CID 81442374
2-methyl-6-[(4-methyl-3-nitroanilino)methyl]phenol
CID 115951290
2,5-dimethyl-N-[(2-methylphenyl)methyl]-4-nitroaniline
CID 103144964

Frequently Asked Questions

What is the IUPAC name of 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid?
The IUPAC name of 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid (CID 45444592) is 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid.
What is the SMILES notation for 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid?
The canonical SMILES for 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid is Cc1ccccc1CNc1ccc([N+](=O)[O-])c(C(=O)O)c1.
What is the InChIKey of 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid?
The InChIKey is XQFAKEQNDCNXJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O4/c1-10-4-2-3-5-11(10)9-16-12-6-7-14(17(20)21)13(8-12)15(18)19/h2-8,16H,9H2,1H3,(H,18,19).
What are the key properties of 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid?
5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid has a molecular weight of 286.29 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2-methylphenyl)methylamino]-2-nitrobenzoic acid is sourced from PubChem (CID 45444592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).