3-(2-methyl-5-nitrophenyl)benzoic acid

C14H11NO4 — CID 82039488

IUPAC3-(2-methyl-5-nitrophenyl)benzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c1-9-5-6-12(15(18)19)8-13(9)10-3-2-4-11(7-10)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyWAMBHLKJFYZLFC-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.27
Rot. Bonds3

About 3-(2-methyl-5-nitrophenyl)benzoic acid

3-(2-methyl-5-nitrophenyl)benzoic acid (PubChem CID 82039488) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name3-(2-methyl-5-nitrophenyl)benzoic acid
PubChem CID82039488
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name3-(2-methyl-5-nitrophenyl)benzoic acid
SMILESCc1ccc([N+](=O)[O-])cc1-c1cccc(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c1-9-5-6-12(15(18)19)8-13(9)10-3-2-4-11(7-10)14(16)17/h2-8H,1H3,(H,16,17)
InChIKeyWAMBHLKJFYZLFC-UHFFFAOYSA-N
XLogP3.27
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.25
LogP ≤ 53.27
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'}

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Related Compounds

3-(2,5-dimethylphenyl)benzoic acid
CID 39246828
2-(3-methoxyphenyl)-1-methyl-4-nitrobenzene
CID 125478687
3-[3-(3-carboxyphenyl)phenyl]benzoic acid
CID 12023925
3-(3-carboxyphenyl)-2,6-dimethylbenzoic acid
CID 67930218
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
ethyl 3-(2-hydroxy-4-nitrophenyl)benzoate
CID 11044381
2-methyl-2-(2-methyl-5-nitrophenyl)propanoic acid
CID 131526104
3-nitro-5-(2,4,5-trimethylphenyl)benzoic acid
CID 115512505
3-(2-methyl-5-nitrophenyl)-1H-indazole-4-carboxylic acid
CID 39219096
5-methyl-2-(3-nitrophenyl)benzoic acid
CID 53226333
3-[(2-methyl-4-nitroanilino)methyl]benzoic acid
CID 60893708

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrophenyl)benzoic acid?
The IUPAC name of 3-(2-methyl-5-nitrophenyl)benzoic acid (CID 82039488) is 3-(2-methyl-5-nitrophenyl)benzoic acid.
What is the SMILES notation for 3-(2-methyl-5-nitrophenyl)benzoic acid?
The canonical SMILES for 3-(2-methyl-5-nitrophenyl)benzoic acid is Cc1ccc([N+](=O)[O-])cc1-c1cccc(C(=O)O)c1.
What is the InChIKey of 3-(2-methyl-5-nitrophenyl)benzoic acid?
The InChIKey is WAMBHLKJFYZLFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9-5-6-12(15(18)19)8-13(9)10-3-2-4-11(7-10)14(16)17/h2-8H,1H3,(H,16,17).
What are the key properties of 3-(2-methyl-5-nitrophenyl)benzoic acid?
3-(2-methyl-5-nitrophenyl)benzoic acid has a molecular weight of 257.25 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrophenyl)benzoic acid is sourced from PubChem (CID 82039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).