2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one

C9H7Br2NO3 — CID 131573884

IUPAC2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H7Br2NO3/c1-5(10)9(13)7-3-2-6(12(14)15)4-8(7)11/h2-5H,1H3
InChIKeyQHRYYXWNKZGZBG-UHFFFAOYSA-N
MW336.97 g/mol
LogP3.32
Rot. Bonds3

About 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one

2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one (PubChem CID 131573884) has the molecular formula C9H7Br2NO3 and a molecular weight of 336.97 g/mol. Its IUPAC name is 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
PubChem CID131573884
Molecular FormulaC9H7Br2NO3
Molecular Weight336.97 g/mol
Exact Mass334.88
IUPAC Name2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one
SMILESCC(Br)C(=O)c1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C9H7Br2NO3/c1-5(10)9(13)7-3-2-6(12(14)15)4-8(7)11/h2-5H,1H3
InChIKeyQHRYYXWNKZGZBG-UHFFFAOYSA-N
XLogP3.32
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.97
LogP ≤ 53.32
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-[(2-bromo-4-nitrobenzoyl)-methylamino]propanoic acid
CID 119359212
2-bromo-1-[5-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 134619048
2-bromo-1-[5-nitro-2-(trifluoromethoxy)phenyl]propan-1-one
CID 134619047
2-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzamide
CID 120650159
2-[(2-bromo-4-nitrobenzoyl)-cyclopropylamino]propanoic acid
CID 122067176
ethyl 2-bromo-3-(2-bromo-4-nitrophenyl)propanoate
CID 83197630
2-bromo-1-(4-ethyl-2-nitrophenyl)propan-1-one
CID 134618990
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
2-(2-bromo-N-methyl-4-nitroanilino)propanoic acid
CID 62637932
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
1-(2-hydroxy-5-nitrophenyl)-2-methylpropan-1-one
CID 13157008
2-bromo-4-nitro-N-(2,2,2-trifluoroethyl)benzamide
CID 155490129

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one?
The IUPAC name of 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one (CID 131573884) is 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one.
What is the SMILES notation for 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one?
The canonical SMILES for 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one is CC(Br)C(=O)c1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one?
The InChIKey is QHRYYXWNKZGZBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO3/c1-5(10)9(13)7-3-2-6(12(14)15)4-8(7)11/h2-5H,1H3.
What are the key properties of 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one?
2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one has a molecular weight of 336.97 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-(2-bromo-4-nitrophenyl)propan-1-one is sourced from PubChem (CID 131573884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).