4-(3-ethylphenyl)-2-nitrobenzoic acid

C15H13NO4 — CID 166594103

IUPAC4-(3-ethylphenyl)-2-nitrobenzoic acid
SMILESCCc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13NO4/c1-2-10-4-3-5-11(8-10)12-6-7-13(15(17)18)14(9-12)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyUGHWZTIPLVKRDU-UHFFFAOYSA-N
MW271.27 g/mol
LogP3.52
Rot. Bonds4

About 4-(3-ethylphenyl)-2-nitrobenzoic acid

4-(3-ethylphenyl)-2-nitrobenzoic acid (PubChem CID 166594103) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-(3-ethylphenyl)-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-ethylphenyl)-2-nitrobenzoic acid
PubChem CID166594103
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-(3-ethylphenyl)-2-nitrobenzoic acid
SMILESCCc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C15H13NO4/c1-2-10-4-3-5-11(8-10)12-6-7-13(15(17)18)14(9-12)16(19)20/h3-9H,2H2,1H3,(H,17,18)
InChIKeyUGHWZTIPLVKRDU-UHFFFAOYSA-N
XLogP3.52
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 ≤ 53.52
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 4-(3-ethylphenyl)-2-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

4-(4-carboxy-3-nitrophenyl)-2-nitrobenzoic acid
CID 18966829
4-(3-ethoxyphenyl)-2-nitrobenzoic acid
CID 53226326
2-nitro-4-(3-nitrophenyl)benzoic acid
CID 53226350
4-(3-aminophenyl)-2-nitrobenzoic acid
CID 53224928
4-(3-methylsulfonylphenyl)-2-nitrobenzoic acid
CID 53228102
2-(3-ethylanilino)-3-nitrobenzoic acid
CID 115932132
4-[3-(tert-butylsulfamoyl)phenyl]-2-nitrobenzoic acid
CID 53229016
4-(3-chloro-4-methoxyphenyl)-2-nitrobenzoic acid
CID 53227527
4-(3-acetyl-5-ethyl-2,4,6-triiodophenyl)-2-nitrobenzoic acid
CID 22341992
2-nitro-4-phenylmethoxybenzoic acid
CID 23545885
4-(2-formylphenyl)-2-nitrobenzoic acid
CID 53225128
4-carboxy-3-nitrophenolate
CID 54708016

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethylphenyl)-2-nitrobenzoic acid?
The IUPAC name of 4-(3-ethylphenyl)-2-nitrobenzoic acid (CID 166594103) is 4-(3-ethylphenyl)-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-ethylphenyl)-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-ethylphenyl)-2-nitrobenzoic acid is CCc1cccc(-c2ccc(C(=O)O)c([N+](=O)[O-])c2)c1.
What is the InChIKey of 4-(3-ethylphenyl)-2-nitrobenzoic acid?
The InChIKey is UGHWZTIPLVKRDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-2-10-4-3-5-11(8-10)12-6-7-13(15(17)18)14(9-12)16(19)20/h3-9H,2H2,1H3,(H,17,18).
What are the key properties of 4-(3-ethylphenyl)-2-nitrobenzoic acid?
4-(3-ethylphenyl)-2-nitrobenzoic acid has a molecular weight of 271.27 g/mol, XLogP of 3.52, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethylphenyl)-2-nitrobenzoic acid is sourced from PubChem (CID 166594103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).