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

C14H11NO4 — CID 53226333

IUPAC5-methyl-2-(3-nitrophenyl)benzoic acid
SMILESCc1ccc(-c2cccc([N+](=O)[O-])c2)c(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c1-9-5-6-12(13(7-9)14(16)17)10-3-2-4-11(8-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyNTIAXZWTYADBGK-UHFFFAOYSA-N
MW257.25 g/mol
LogP3.27
Rot. Bonds3

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

5-methyl-2-(3-nitrophenyl)benzoic acid (PubChem CID 53226333) has the molecular formula C14H11NO4 and a molecular weight of 257.25 g/mol. Its IUPAC name is 5-methyl-2-(3-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name5-methyl-2-(3-nitrophenyl)benzoic acid
PubChem CID53226333
Molecular FormulaC14H11NO4
Molecular Weight257.25 g/mol
Exact Mass257.07
IUPAC Name5-methyl-2-(3-nitrophenyl)benzoic acid
SMILESCc1ccc(-c2cccc([N+](=O)[O-])c2)c(C(=O)O)c1
InChIInChI=1S/C14H11NO4/c1-9-5-6-12(13(7-9)14(16)17)10-3-2-4-11(8-10)15(18)19/h2-8H,1H3,(H,16,17)
InChIKeyNTIAXZWTYADBGK-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

2-chloro-5-(3-nitrophenyl)pyridine-4-carboxylic acid
CID 53223280
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
2-(3-cyanophenyl)-5-methylbenzoic acid
CID 53225050
4-methyl-2-(3-nitrophenyl)benzenesulfonate
CID 21289275
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
ethyl 2-(3-nitrophenyl)benzoate
CID 71742619
1-methyl-3-nitrobenzene
CID 7422
2-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2,6-dimethyl-4-(3-nitrophenyl)pyridine-3,5-dicarboxylic acid;methanol
CID 158238008
4-(3-nitrophenyl)pyrimidine-5-carboxylic acid
CID 19900994
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
methyl 5-methyl-2-phenylbenzoate;5-methyl-2-phenylbenzoic acid
CID 70270036

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-nitrophenyl)benzoic acid?
The IUPAC name of 5-methyl-2-(3-nitrophenyl)benzoic acid (CID 53226333) is 5-methyl-2-(3-nitrophenyl)benzoic acid.
What is the SMILES notation for 5-methyl-2-(3-nitrophenyl)benzoic acid?
The canonical SMILES for 5-methyl-2-(3-nitrophenyl)benzoic acid is Cc1ccc(-c2cccc([N+](=O)[O-])c2)c(C(=O)O)c1.
What is the InChIKey of 5-methyl-2-(3-nitrophenyl)benzoic acid?
The InChIKey is NTIAXZWTYADBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11NO4/c1-9-5-6-12(13(7-9)14(16)17)10-3-2-4-11(8-10)15(18)19/h2-8H,1H3,(H,16,17).
What are the key properties of 5-methyl-2-(3-nitrophenyl)benzoic acid?
5-methyl-2-(3-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 5-methyl-2-(3-nitrophenyl)benzoic acid is sourced from PubChem (CID 53226333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).