4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid

C14H10FNO5 — CID 82772402

IUPAC4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c1-21-13-5-3-9(15)7-11(13)10-4-2-8(14(17)18)6-12(10)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyRPFHZSJNXRAFGS-UHFFFAOYSA-N
MW291.23 g/mol
LogP3.11
Rot. Bonds4

About 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid

4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid (PubChem CID 82772402) has the molecular formula C14H10FNO5 and a molecular weight of 291.23 g/mol. Its IUPAC name is 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
PubChem CID82772402
Molecular FormulaC14H10FNO5
Molecular Weight291.23 g/mol
Exact Mass291.05
IUPAC Name4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid
SMILESCOc1ccc(F)cc1-c1ccc(C(=O)O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H10FNO5/c1-21-13-5-3-9(15)7-11(13)10-4-2-8(14(17)18)6-12(10)16(19)20/h2-7H,1H3,(H,17,18)
InChIKeyRPFHZSJNXRAFGS-UHFFFAOYSA-N
XLogP3.11
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.23
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-3-(2-nitrophenyl)benzoic acid
CID 82039203
4-(2,5-difluorophenyl)-3-nitrobenzoic acid
CID 115512450
4-fluoro-1-methoxy-2-(2-nitrophenyl)benzene
CID 22147723
4-methoxy-3-(5-methyl-2-nitrophenyl)benzoic acid
CID 82039510
4-(2-chloro-4-fluorophenoxy)-3-nitrobenzoic acid
CID 45444223
3-(2,3-difluoro-4-methylphenyl)-4-methoxybenzoic acid
CID 107513998
4-(2,5-difluorophenyl)-3-methoxybenzoic acid
CID 53225988
3-(3-fluorophenyl)-4-methoxybenzoic acid
CID 39349091
4-(4-chloro-2-fluorophenyl)-3-nitrobenzoic acid
CID 115512561
4-(5-fluoro-2-methylphenyl)-3-methoxybenzoic acid
CID 53225605
4-(5-fluoro-2-hydroxyphenyl)-3-methoxybenzoic acid
CID 53225716
1,2-bis(4-methoxy-3-nitrophenyl)ethane-1,2-dione
CID 3126152

Frequently Asked Questions

What is the IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid?
The IUPAC name of 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid (CID 82772402) is 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid.
What is the SMILES notation for 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid?
The canonical SMILES for 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid is COc1ccc(F)cc1-c1ccc(C(=O)O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid?
The InChIKey is RPFHZSJNXRAFGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10FNO5/c1-21-13-5-3-9(15)7-11(13)10-4-2-8(14(17)18)6-12(10)16(19)20/h2-7H,1H3,(H,17,18).
What are the key properties of 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid?
4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid has a molecular weight of 291.23 g/mol, XLogP of 3.11, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-fluoro-2-methoxyphenyl)-3-nitrobenzoic acid is sourced from PubChem (CID 82772402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).