1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one

C9H7Br2NO3 — CID 134616508

IUPAC1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H7Br2NO3/c10-5-7(13)3-6-1-2-9(12(14)15)8(11)4-6/h1-2,4H,3,5H2
InChIKeyVIYMPQDQMBJRHF-UHFFFAOYSA-N
MW336.97 g/mol
LogP2.86
Rot. Bonds4

About 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one

1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one (PubChem CID 134616508) has the molecular formula C9H7Br2NO3 and a molecular weight of 336.97 g/mol. Its IUPAC name is 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one.

Molecular Properties

Compound Name1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
PubChem CID134616508
Molecular FormulaC9H7Br2NO3
Molecular Weight336.97 g/mol
Exact Mass334.88
IUPAC Name1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one
SMILESO=C(CBr)Cc1ccc([N+](=O)[O-])c(Br)c1
InChIInChI=1S/C9H7Br2NO3/c10-5-7(13)3-6-1-2-9(12(14)15)8(11)4-6/h1-2,4H,3,5H2
InChIKeyVIYMPQDQMBJRHF-UHFFFAOYSA-N
XLogP2.86
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.97
LogP ≤ 52.86
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

1-bromo-3-[3-(bromomethyl)-4-nitrophenyl]propan-2-one
CID 131512960
1-bromo-3-[5-(chloromethyl)-2-nitrophenyl]propan-2-one
CID 131412633
2-[4-(3-bromo-2-oxopropyl)-2-nitrophenyl]-2-hydroxyacetic acid
CID 134657953
1-bromo-3-(4-ethoxy-3-nitrophenyl)propan-2-one
CID 134616787
1-bromo-3-(4-bromo-3-sulfanylphenyl)propan-2-one
CID 130894138
1-(3-fluoro-4-nitrophenyl)propan-2-one
CID 118807590
1-bromo-3-[2-(bromomethyl)-5-nitrophenyl]propan-2-one
CID 131513829
ethyl 2-bromo-4-(3-bromo-2-oxopropyl)benzoate
CID 134631934
[4-(bromomethyl)-3-nitrophenyl]methanol
CID 139934895
2-(5-bromo-2-fluoro-4-nitrophenyl)acetic acid
CID 90489680
1-bromo-3-(2-iodo-3-nitrophenyl)propan-2-one
CID 134616362
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one?
The IUPAC name of 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one (CID 134616508) is 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one.
What is the SMILES notation for 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one?
The canonical SMILES for 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one is O=C(CBr)Cc1ccc([N+](=O)[O-])c(Br)c1.
What is the InChIKey of 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one?
The InChIKey is VIYMPQDQMBJRHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Br2NO3/c10-5-7(13)3-6-1-2-9(12(14)15)8(11)4-6/h1-2,4H,3,5H2.
What are the key properties of 1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one?
1-bromo-3-(3-bromo-4-nitrophenyl)propan-2-one has a molecular weight of 336.97 g/mol, XLogP of 2.86, 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-bromo-4-nitrophenyl)propan-2-one is sourced from PubChem (CID 134616508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).