2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid

C15H13NO4 — CID 159218674

IUPAC2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
SMILESCc1cccc(Cc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C15H13NO4/c1-10-3-2-4-11(7-10)8-12-5-6-13(16(19)20)9-14(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyBADLZKXLMOJYQA-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.19
Rot. Bonds4

About 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid

2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid (PubChem CID 159218674) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
PubChem CID159218674
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid
SMILESCc1cccc(Cc2ccc([N+](=O)[O-])cc2C(=O)O)c1
InChIInChI=1S/C15H13NO4/c1-10-3-2-4-11(7-10)8-12-5-6-13(16(19)20)9-14(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18)
InChIKeyBADLZKXLMOJYQA-UHFFFAOYSA-N
XLogP3.19
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitro-2-(pyridin-4-ylmethyl)benzoic acid
CID 121325118
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
5-nitro-2-(3-phenylpropyl)benzoic acid
CID 101383859
1-methyl-2-[(3-nitrophenyl)methyl]benzene
CID 174546856
2-(3-methylanilino)-5-nitrobenzoic acid
CID 3130546
2-methyl-N-[2-(3-methylphenyl)ethyl]-5-nitrobenzamide
CID 60611649
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
3-nitro-4-[(3-nitrophenyl)methyl]benzoic acid
CID 88838656
N-(2-hydroxy-5-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 103863285
N-(2-hydroxy-4-nitrophenyl)-2-(3-methylphenyl)acetamide
CID 107745566
5-methyl-2-[(4-methylphenyl)methyl]benzoic acid
CID 15740404
(3-methylphenyl)methyl 2-chloro-4-nitrobenzoate
CID 7722284

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid?
The IUPAC name of 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid (CID 159218674) is 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid.
What is the SMILES notation for 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid?
The canonical SMILES for 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid is Cc1cccc(Cc2ccc([N+](=O)[O-])cc2C(=O)O)c1.
What is the InChIKey of 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid?
The InChIKey is BADLZKXLMOJYQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-10-3-2-4-11(7-10)8-12-5-6-13(16(19)20)9-14(12)15(17)18/h2-7,9H,8H2,1H3,(H,17,18).
What are the key properties of 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid?
2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid has a molecular weight of 271.27 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylphenyl)methyl]-5-nitrobenzoic acid is sourced from PubChem (CID 159218674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).