2-bromo-5-fluoro-3-(nitromethyl)benzoic acid

C8H5BrFNO4 — CID 174440120

IUPAC2-bromo-5-fluoro-3-(nitromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C[N+](=O)[O-])c1Br
InChIInChI=1S/C8H5BrFNO4/c9-7-4(3-11(14)15)1-5(10)2-6(7)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyWSAUFFMTLFOIKN-UHFFFAOYSA-N
MW278.03 g/mol
LogP2.06
Rot. Bonds3

About 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid

2-bromo-5-fluoro-3-(nitromethyl)benzoic acid (PubChem CID 174440120) has the molecular formula C8H5BrFNO4 and a molecular weight of 278.03 g/mol. Its IUPAC name is 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid.

Molecular Properties

Compound Name2-bromo-5-fluoro-3-(nitromethyl)benzoic acid
PubChem CID174440120
Molecular FormulaC8H5BrFNO4
Molecular Weight278.03 g/mol
Exact Mass276.94
IUPAC Name2-bromo-5-fluoro-3-(nitromethyl)benzoic acid
SMILESO=C(O)c1cc(F)cc(C[N+](=O)[O-])c1Br
InChIInChI=1S/C8H5BrFNO4/c9-7-4(3-11(14)15)1-5(10)2-6(7)8(12)13/h1-2H,3H2,(H,12,13)
InChIKeyWSAUFFMTLFOIKN-UHFFFAOYSA-N
XLogP2.06
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.03
LogP ≤ 52.06
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'}

Analyze 2-bromo-5-fluoro-3-(nitromethyl)benzoic 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

bis[2-bromo-3-(bromomethyl)-5-fluorophenyl]methanone
CID 139698478
3,5-difluoro-2-nitrobenzoic acid
CID 2783365
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-amino-5-fluoro-3-nitrobenzoic acid;ethane
CID 144759902
2-[2-(bromomethyl)-5-fluoro-3-nitrophenyl]acetic acid
CID 171011427
3-fluoro-4-methyl-5-(nitromethyl)benzoic acid
CID 174622249
4-bromo-3-hydroxy-2-(nitromethyl)benzoic acid
CID 174632102
2-bromo-3-(dimethylsulfamoyl)-5-fluorobenzoic acid
CID 16776316
methyl 2-bromo-3-(chloromethyl)-5-fluorobenzoate
CID 171024965
2-hydroxy-4-(nitromethyl)benzoic acid
CID 19879867
2-bromo-3,4-difluorobenzoic acid
CID 22621204
2,5-dibromobenzene-1,3-dicarboxylic acid
CID 22572011

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid?
The IUPAC name of 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid (CID 174440120) is 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid.
What is the SMILES notation for 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid?
The canonical SMILES for 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid is O=C(O)c1cc(F)cc(C[N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid?
The InChIKey is WSAUFFMTLFOIKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrFNO4/c9-7-4(3-11(14)15)1-5(10)2-6(7)8(12)13/h1-2H,3H2,(H,12,13).
What are the key properties of 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid?
2-bromo-5-fluoro-3-(nitromethyl)benzoic acid has a molecular weight of 278.03 g/mol, XLogP of 2.06, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-fluoro-3-(nitromethyl)benzoic acid is sourced from PubChem (CID 174440120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).