4-chloro-2-(4-nitrophenyl)benzoic acid

C13H8ClNO4 — CID 175503510

IUPAC4-chloro-2-(4-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-6-11(13(16)17)12(7-9)8-1-4-10(5-2-8)15(18)19/h1-7H,(H,16,17)
InChIKeyFZBZEGOHLRJPFL-UHFFFAOYSA-N
MW277.66 g/mol
LogP3.61
Rot. Bonds3

About 4-chloro-2-(4-nitrophenyl)benzoic acid

4-chloro-2-(4-nitrophenyl)benzoic acid (PubChem CID 175503510) has the molecular formula C13H8ClNO4 and a molecular weight of 277.66 g/mol. Its IUPAC name is 4-chloro-2-(4-nitrophenyl)benzoic acid.

Molecular Properties

Compound Name4-chloro-2-(4-nitrophenyl)benzoic acid
PubChem CID175503510
Molecular FormulaC13H8ClNO4
Molecular Weight277.66 g/mol
Exact Mass277.01
IUPAC Name4-chloro-2-(4-nitrophenyl)benzoic acid
SMILESO=C(O)c1ccc(Cl)cc1-c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H8ClNO4/c14-9-3-6-11(13(16)17)12(7-9)8-1-4-10(5-2-8)15(18)19/h1-7H,(H,16,17)
InChIKeyFZBZEGOHLRJPFL-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'}

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Related Compounds

2-(4-chlorophenyl)-4-nitrobenzoic acid
CID 53225851
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
4-chloro-2-phenylbenzoic acid
CID 11424784
4-chloro-2-[4-(hydroxymethyl)phenyl]benzoic acid
CID 53225386
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
CID 53226908
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
4-chloro-2-(3-chloro-4-fluorophenyl)benzoic acid
CID 53226934
carbonochloridic acid;1-chloro-4-nitrobenzene
CID 88640216
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
4-chloro-2-[(4-nitrophenyl)methoxy]benzoic acid
CID 45418753
4-chloro-2-(3,4,5-trichlorophenyl)benzoic acid
CID 134629032
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(4-nitrophenyl)benzoic acid?
The IUPAC name of 4-chloro-2-(4-nitrophenyl)benzoic acid (CID 175503510) is 4-chloro-2-(4-nitrophenyl)benzoic acid.
What is the SMILES notation for 4-chloro-2-(4-nitrophenyl)benzoic acid?
The canonical SMILES for 4-chloro-2-(4-nitrophenyl)benzoic acid is O=C(O)c1ccc(Cl)cc1-c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-chloro-2-(4-nitrophenyl)benzoic acid?
The InChIKey is FZBZEGOHLRJPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClNO4/c14-9-3-6-11(13(16)17)12(7-9)8-1-4-10(5-2-8)15(18)19/h1-7H,(H,16,17).
What are the key properties of 4-chloro-2-(4-nitrophenyl)benzoic acid?
4-chloro-2-(4-nitrophenyl)benzoic 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 4-chloro-2-(4-nitrophenyl)benzoic acid is sourced from PubChem (CID 175503510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).