4-(2,5-difluorophenyl)-3-nitrobenzoic acid

C13H7F2NO4 — CID 115512450

IUPAC4-(2,5-difluorophenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2NO4/c14-8-2-4-11(15)10(6-8)9-3-1-7(13(17)18)5-12(9)16(19)20/h1-6H,(H,17,18)
InChIKeyNCVYQBMQKZASHT-UHFFFAOYSA-N
MW279.20 g/mol
LogP3.24
Rot. Bonds3

About 4-(2,5-difluorophenyl)-3-nitrobenzoic acid

4-(2,5-difluorophenyl)-3-nitrobenzoic acid (PubChem CID 115512450) has the molecular formula C13H7F2NO4 and a molecular weight of 279.20 g/mol. Its IUPAC name is 4-(2,5-difluorophenyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(2,5-difluorophenyl)-3-nitrobenzoic acid
PubChem CID115512450
Molecular FormulaC13H7F2NO4
Molecular Weight279.20 g/mol
Exact Mass279.03
IUPAC Name4-(2,5-difluorophenyl)-3-nitrobenzoic acid
SMILESO=C(O)c1ccc(-c2cc(F)ccc2F)c([N+](=O)[O-])c1
InChIInChI=1S/C13H7F2NO4/c14-8-2-4-11(15)10(6-8)9-3-1-7(13(17)18)5-12(9)16(19)20/h1-6H,(H,17,18)
InChIKeyNCVYQBMQKZASHT-UHFFFAOYSA-N
XLogP3.24
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.20
LogP ≤ 53.24
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-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
CID 82772402
3-(2,4-difluorophenyl)-4-fluorobenzoic acid
CID 52984009
3-(4-fluorophenyl)-4-nitrobenzoic acid
CID 46313085
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
1-[4-(2-chloro-4-fluorophenyl)-3-nitrophenyl]ethanone
CID 21406810
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
4-fluoro-3-(3-fluorophenyl)benzoic acid
CID 46312321
6-(2,5-difluorophenyl)sulfanyl-5-nitropyridine-3-carboxylic acid
CID 81447801
6-(2,5-difluoroanilino)-5-nitropyridine-3-carboxylic acid
CID 81441461
4-[(4-fluorophenyl)methoxy]-3-nitrobenzoic acid
CID 18914208
4-(4-fluoro-2-hydroxyphenyl)-3-hydroxybenzoic acid
CID 53225677

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-difluorophenyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(2,5-difluorophenyl)-3-nitrobenzoic acid (CID 115512450) is 4-(2,5-difluorophenyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(2,5-difluorophenyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(2,5-difluorophenyl)-3-nitrobenzoic acid is O=C(O)c1ccc(-c2cc(F)ccc2F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(2,5-difluorophenyl)-3-nitrobenzoic acid?
The InChIKey is NCVYQBMQKZASHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7F2NO4/c14-8-2-4-11(15)10(6-8)9-3-1-7(13(17)18)5-12(9)16(19)20/h1-6H,(H,17,18).
What are the key properties of 4-(2,5-difluorophenyl)-3-nitrobenzoic acid?
4-(2,5-difluorophenyl)-3-nitrobenzoic acid has a molecular weight of 279.20 g/mol, XLogP of 3.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-difluorophenyl)-3-nitrobenzoic acid is sourced from PubChem (CID 115512450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).