2-(4-chlorophenyl)-4-nitrobenzoic acid

C13H8ClNO4 — CID 53225851

IUPAC2-(4-chlorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)12-7-10(15(18)19)5-6-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyOJFJYEAERLNKJF-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.61
Rot. Bonds3

About 2-(4-chlorophenyl)-4-nitrobenzoic acid

2-(4-chlorophenyl)-4-nitrobenzoic acid (PubChem CID 53225851) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(4-chlorophenyl)-4-nitrobenzoic acid
PubChem CID53225851
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name2-(4-chlorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)12-7-10(15(18)19)5-6-11(12)13(16)17/h1-7H,(H,16,17)
InChIKeyOJFJYEAERLNKJF-UHFFFAOYSA-N
XLogP3.61
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.66
LogP ≤ 53.61
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-(4-chlorophenyl)-4-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-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
CID 53226908
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
2-[2-(4-chlorophenyl)-5-nitrophenyl]acetic acid
CID 11608998
1-(4-chlorophenyl)-2-methyl-4-nitrobenzene
CID 57438279
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
methyl 2-(4-chlorophenyl)-5-nitrobenzoate
CID 69324152
CID 161054765
CID 161054765
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
bis(4-nitrophthalic acid);zirconium
CID 5176883

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(4-chlorophenyl)-4-nitrobenzoic acid (CID 53225851) is 2-(4-chlorophenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(4-chlorophenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(4-chlorophenyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1-c1ccc(Cl)cc1.
What is the InChIKey of 2-(4-chlorophenyl)-4-nitrobenzoic acid?
The InChIKey is OJFJYEAERLNKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-9-3-1-8(2-4-9)12-7-10(15(18)19)5-6-11(12)13(16)17/h1-7H,(H,16,17).
What are the key properties of 2-(4-chlorophenyl)-4-nitrobenzoic acid?
2-(4-chlorophenyl)-4-nitrobenzoic acid has a molecular weight of 277.66 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53225851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).