2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid

C14H10FNO4 — CID 53225568

IUPAC2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
SMILESCc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4/c1-8-2-3-9(6-13(8)15)12-7-10(16(19)20)4-5-11(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyWZFRICDWSQDEHH-UHFFFAOYSA-N
MW275.24 g/mol
LogP3.41
Rot. Bonds3

About 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid

2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid (PubChem CID 53225568) has the molecular formula C14H10FNO4 and a molecular weight of 275.24 g/mol. Its IUPAC name is 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
PubChem CID53225568
Molecular FormulaC14H10FNO4
Molecular Weight275.24 g/mol
Exact Mass275.06
IUPAC Name2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid
SMILESCc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)cc1F
InChIInChI=1S/C14H10FNO4/c1-8-2-3-9(6-13(8)15)12-7-10(16(19)20)4-5-11(12)14(17)18/h2-7H,1H3,(H,17,18)
InChIKeyWZFRICDWSQDEHH-UHFFFAOYSA-N
XLogP3.41
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.24
LogP ≤ 53.41
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-(2,5-dimethylphenyl)-4-nitrobenzoic acid
CID 53225236
2-(3-chloro-5-fluorophenyl)-4-nitrobenzoic acid
CID 53226908
2-fluoro-1-methyl-4-(3-nitrophenyl)benzene
CID 70699657
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
4-chloro-2-(4-nitrophenyl)benzoic acid
CID 175503510
5-fluoro-2-(3-fluoro-4-methylphenyl)benzoic acid
CID 53225548
2-(3-cyanophenyl)-4-nitrobenzoic acid
CID 53225069
ethane;2-hydroxy-4-nitrobenzoic acid
CID 143615987
4-(5-nitro-2-phenylphenyl)phthalic acid
CID 175116891
3-(2-methyl-5-nitrophenyl)benzoic acid
CID 82039488
4-fluoro-2-(2-methyl-5-nitrophenoxy)benzoic acid
CID 107016608

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid?
The IUPAC name of 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid (CID 53225568) is 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid.
What is the SMILES notation for 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid?
The canonical SMILES for 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid is Cc1ccc(-c2cc([N+](=O)[O-])ccc2C(=O)O)cc1F.
What is the InChIKey of 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid?
The InChIKey is WZFRICDWSQDEHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO4/c1-8-2-3-9(6-13(8)15)12-7-10(16(19)20)4-5-11(12)14(17)18/h2-7H,1H3,(H,17,18).
What are the key properties of 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid?
2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid has a molecular weight of 275.24 g/mol, XLogP of 3.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-methylphenyl)-4-nitrobenzoic acid is sourced from PubChem (CID 53225568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).