2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid

C13H7ClFNO4 — CID 53226908

IUPAC2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H7ClFNO4/c14-8-3-7(4-9(15)5-8)12-6-10(16(19)20)1-2-11(12)13(17)18/h1-6H,(H,17,18)
InChIKeyKSKPESSXMUQTCI-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.75
Rot. Bonds3

About 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid

2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid (PubChem CID 53226908) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
PubChem CID53226908
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
SMILESO=C(O)c1ccc([N+](=O)[O-])cc1-c1cc(F)cc(Cl)c1
InChIInChI=1S/C13H7ClFNO4/c14-8-3-7(4-9(15)5-8)12-6-10(16(19)20)1-2-11(12)13(17)18/h1-6H,(H,17,18)
InChIKeyKSKPESSXMUQTCI-UHFFFAOYSA-N
XLogP3.75
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.65
LogP ≤ 53.75
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-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
CID 53225568
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
4-(3-chloro-5-fluorophenyl)-2-(trifluoromethyl)benzoic acid
CID 107333287
2-(4-chlorophenyl)-5-nitrobenzoic acid
CID 68803337
potassium 2-chloro-4-nitrobenzoic acid
CID 23673793
CID 161054765
CID 161054765
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
5-chloro-2-(2-fluoro-4-nitrophenoxy)benzoic acid
CID 61395827
bis(4-nitrophthalic acid);zirconium
CID 5176883
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid (CID 53226908) is 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid is O=C(O)c1ccc([N+](=O)[O-])cc1-c1cc(F)cc(Cl)c1.
What is the InChIKey of 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid?
The InChIKey is KSKPESSXMUQTCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-8-3-7(4-9(15)5-8)12-6-10(16(19)20)1-2-11(12)13(17)18/h1-6H,(H,17,18).
What are the key properties of 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid?
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid has a molecular weight of 295.65 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53226908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).