4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid

C10H7BrFNO4 — CID 169476351

IUPAC4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(F)c(C=CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrFNO4/c11-3-1-2-6-4-9(13(16)17)7(10(14)15)5-8(6)12/h1-2,4-5H,3H2,(H,14,15)
InChIKeyVHBKSGYYQNSQNQ-UHFFFAOYSA-N
MW304.07 g/mol
LogP2.84
Rot. Bonds4

About 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid

4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid (PubChem CID 169476351) has the molecular formula C10H7BrFNO4 and a molecular weight of 304.07 g/mol. Its IUPAC name is 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid.

Molecular Properties

Compound Name4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
PubChem CID169476351
Molecular FormulaC10H7BrFNO4
Molecular Weight304.07 g/mol
Exact Mass302.95
IUPAC Name4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid
SMILESO=C(O)c1cc(F)c(C=CCBr)cc1[N+](=O)[O-]
InChIInChI=1S/C10H7BrFNO4/c11-3-1-2-6-4-9(13(16)17)7(10(14)15)5-8(6)12/h1-2,4-5H,3H2,(H,14,15)
InChIKeyVHBKSGYYQNSQNQ-UHFFFAOYSA-N
XLogP2.84
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.07
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4-(3-bromoprop-1-enyl)-5-fluoro-2-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

methyl 5-fluoro-4-(4-methoxy-4-oxobut-1-enyl)-2-nitrobenzoate
CID 170501855
2-(3-bromoprop-1-enyl)-4-nitrobenzoic acid
CID 169476312
methyl 4-(3-chloroprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169478246
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
methyl 5-fluoro-4-[4-(methylamino)but-1-enyl]-2-nitrobenzoate
CID 170496713
methyl 4-(2,4-difluoro-5-nitrophenyl)but-3-enoate
CID 170501542
4-(difluoromethyl)-5-fluoro-2-nitrobenzoic acid
CID 131417827
1-(4-bromobut-1-enyl)-2-fluoro-4-methyl-5-nitrobenzene
CID 170498072
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
4-(3-bromoprop-1-enyl)-2,5-difluorobenzaldehyde
CID 169475773
3-(2-fluoro-4-hydroxy-5-nitrophenyl)prop-2-enoic acid
CID 169460868
methyl 4-(3-amino-3-oxoprop-1-enyl)-5-fluoro-2-nitrobenzoate
CID 169482654

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid?
The IUPAC name of 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid (CID 169476351) is 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid.
What is the SMILES notation for 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid?
The canonical SMILES for 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid is O=C(O)c1cc(F)c(C=CCBr)cc1[N+](=O)[O-].
What is the InChIKey of 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid?
The InChIKey is VHBKSGYYQNSQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7BrFNO4/c11-3-1-2-6-4-9(13(16)17)7(10(14)15)5-8(6)12/h1-2,4-5H,3H2,(H,14,15).
What are the key properties of 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid?
4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid has a molecular weight of 304.07 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromoprop-1-enyl)-5-fluoro-2-nitrobenzoic acid is sourced from PubChem (CID 169476351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).