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

C13H7ClFNO4 — CID 115512561

IUPAC4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO4/c14-8-2-4-9(11(15)6-8)10-3-1-7(13(17)18)5-12(10)16(19)20/h1-6H,(H,17,18)
InChIKeyYMFJQZQGOHWIJN-UHFFFAOYSA-N
MW295.65 g/mol
LogP3.75
Rot. Bonds3

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

4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid (PubChem CID 115512561) has the molecular formula C13H7ClFNO4 and a molecular weight of 295.65 g/mol. Its IUPAC name is 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
PubChem CID115512561
Molecular FormulaC13H7ClFNO4
Molecular Weight295.65 g/mol
Exact Mass295.00
IUPAC Name4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2ccc(Cl)cc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7ClFNO4/c14-8-2-4-9(11(15)6-8)10-3-1-7(13(17)18)5-12(10)16(19)20/h1-6H,(H,17,18)
InChIKeyYMFJQZQGOHWIJN-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

4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
4-(2,4-dichlorophenyl)-3-fluorobenzoic acid
CID 53211306
2-(4-chloro-2-nitrophenyl)-1,3-dioxoisoindole-5-carboxylic acid
CID 23800567
4-(5-chloro-2-nitroanilino)-3-fluorobenzoic acid
CID 115469376
4-(2,4-dichloroanilino)-3-nitrobenzoic acid
CID 30053169
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
4-(4-chloro-2-iodoanilino)-3-nitrobenzoic acid
CID 107636167
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
1-[4-(2-chloro-4-fluorophenyl)-3-nitrophenyl]ethanone
CID 21406810
4-chloro-3-nitrobenzamide;4-chloro-3-nitrobenzoic acid
CID 162263157
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid (CID 115512561) is 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid is O=C(O)c1ccc(-c2ccc(Cl)cc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid?
The InChIKey is YMFJQZQGOHWIJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7ClFNO4/c14-8-2-4-9(11(15)6-8)10-3-1-7(13(17)18)5-12(10)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid?
4-(4-chloro-2-fluorophenyl)-3-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 4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid is sourced from PubChem (CID 115512561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).