2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone

C9H7BrFNO3 — CID 118799232

IUPAC2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
SMILESCc1c(C(=O)CBr)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO3/c1-5-6(8(13)4-10)2-3-7(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyRGCCCUNRCDKAFP-UHFFFAOYSA-N
MW276.06 g/mol
LogP2.62
Rot. Bonds3

About 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone

2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone (PubChem CID 118799232) has the molecular formula C9H7BrFNO3 and a molecular weight of 276.06 g/mol. Its IUPAC name is 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone.

Molecular Properties

Compound Name2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
PubChem CID118799232
Molecular FormulaC9H7BrFNO3
Molecular Weight276.06 g/mol
Exact Mass274.96
IUPAC Name2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone
SMILESCc1c(C(=O)CBr)ccc(F)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrFNO3/c1-5-6(8(13)4-10)2-3-7(11)9(5)12(14)15/h2-3H,4H2,1H3
InChIKeyRGCCCUNRCDKAFP-UHFFFAOYSA-N
XLogP2.62
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.06
LogP ≤ 52.62
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'}

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Related Compounds

2-bromo-1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 131414926
4-fluoro-2-methyl-3-nitrobenzoyl chloride
CID 131056028
2-bromo-1-(3,6-difluoro-2-nitrophenyl)ethanone
CID 131580407
2-bromo-1-(3-chloro-4-fluoro-2-methylphenyl)ethanone
CID 130839411
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
4-fluoro-3-methyl-2-nitrobenzoic acid
CID 53430691
4-fluoro-3-methyl-2-nitrobenzamide
CID 131120224
1-(6-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018861
1-(3-amino-6-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018099
1-(2-bromo-4-fluoro-3-nitrophenyl)ethanone
CID 119023442
1-(5-amino-3-fluoro-2-nitrophenyl)-2-bromoethanone
CID 171018676
2-bromo-1-(2-fluoro-5-methylsulfonylphenyl)ethanone
CID 99770936

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone?
The IUPAC name of 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone (CID 118799232) is 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone.
What is the SMILES notation for 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone?
The canonical SMILES for 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone is Cc1c(C(=O)CBr)ccc(F)c1[N+](=O)[O-].
What is the InChIKey of 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone?
The InChIKey is RGCCCUNRCDKAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrFNO3/c1-5-6(8(13)4-10)2-3-7(11)9(5)12(14)15/h2-3H,4H2,1H3.
What are the key properties of 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone?
2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone has a molecular weight of 276.06 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(4-fluoro-2-methyl-3-nitrophenyl)ethanone is sourced from PubChem (CID 118799232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).