1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one

C9H7BrFNO3 — CID 134616625

IUPAC1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO3/c10-5-7(13)4-6-2-1-3-8(11)9(6)12(14)15/h1-3H,4-5H2
InChIKeyHYCGBZYEIVTVOS-UHFFFAOYSA-N
MW276.06 g/mol
LogP2.24
Rot. Bonds4

About 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one

1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one (PubChem CID 134616625) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
PubChem CID134616625
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1cccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO3/c10-5-7(13)4-6-2-1-3-8(11)9(6)12(14)15/h1-3H,4-5H2
InChIKeyHYCGBZYEIVTVOS-UHFFFAOYSA-N
XLogP2.24
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 52.24
H-Bond Donors ≤ 50
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 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one 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

(3-fluoro-2-nitrophenyl)methanol
CID 57368636
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
CID 134616362
1-bromo-3-[3-nitro-2-(trifluoromethyl)phenyl]propan-2-one
CID 134616656
(3-fluoro-2-nitrophenyl)methanamine;hydrochloride
CID 131869126
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
7-fluoro-2-methyl-1H-indole;1-(3-fluoro-2-nitrophenyl)propan-2-one
CID 159198294
1-(2-fluorophenyl)-3-(4-nitrophenoxy)propan-2-one
CID 61031387
1-bromo-3-(2,3-dibromophenyl)propan-2-one
CID 130953439
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
1-bromo-3-[3-(bromomethyl)-2-methylphenyl]propan-2-one
CID 131611010
1-bromo-3-(3-ethyl-2-hydroxyphenyl)propan-2-one
CID 134616596

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one (CID 134616625) is 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one is O=C(CBr)Cc1cccc(F)c1[N+](=O)[O-].
What is the InChIKey of 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one?
The InChIKey is HYCGBZYEIVTVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c10-5-7(13)4-6-2-1-3-8(11)9(6)12(14)15/h1-3H,4-5H2.
What are the key properties of 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one?
1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one has a molecular weight of 276.06 g/mol, XLogP of 2.24, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-3-(3-fluoro-2-nitrophenyl)propan-2-one is sourced from PubChem (CID 134616625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).