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

C9H7BrClNO3 — CID 134624762

IUPAC3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
SMILESO=C(CCBr)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO3/c10-5-4-8(13)6-2-1-3-7(11)9(6)12(14)15/h1-3H,4-5H2
InChIKeyMWFGZQUBNICZPB-UHFFFAOYSA-N
MW292.52 g/mol
LogP3.22
Rot. Bonds4

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

3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one (PubChem CID 134624762) has the molecular formula C9H7BrClNO3 and a molecular weight of 292.52 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one.

Molecular Properties

Compound Name3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
PubChem CID134624762
Molecular FormulaC9H7BrClNO3
Molecular Weight292.52 g/mol
Exact Mass290.93
IUPAC Name3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one
SMILESO=C(CCBr)c1cccc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C9H7BrClNO3/c10-5-4-8(13)6-2-1-3-7(11)9(6)12(14)15/h1-3H,4-5H2
InChIKeyMWFGZQUBNICZPB-UHFFFAOYSA-N
XLogP3.22
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.52
LogP ≤ 53.22
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

3-bromo-1-[3-(difluoromethoxy)-2-nitrophenyl]propan-1-one
CID 134624666
1-(2-bromoethyl)-3-chloro-2-nitrobenzene
CID 151932665
2-bromo-1-(3-fluoro-2-nitrophenyl)ethanone
CID 99770306
3-bromo-1-(2-bromo-3-nitrophenyl)propan-1-one
CID 134624463
3-bromo-1-(2-iodo-3-nitrophenyl)propan-1-one
CID 134624609
3-chloro-N-(2,6-dichlorophenyl)-2-nitrobenzamide
CID 115541090
3-bromo-1-[3-nitro-2-(trifluoromethyl)phenyl]propan-1-one
CID 134624857
methyl 3-[3-(2-chlorophenyl)-3-oxopropanoyl]-2-nitrobenzoate
CID 70432748
3-chloro-N-(2-methylpropyl)-2-nitrobenzamide
CID 79821508
methyl 2-(3-bromopropanoyl)-6-chlorobenzoate
CID 134648924
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
2-[2-(3-bromopropanoyl)-6-nitrophenyl]-2-hydroxyacetic acid
CID 118813949

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one?
The IUPAC name of 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one (CID 134624762) is 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one.
What is the SMILES notation for 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one?
The canonical SMILES for 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one is O=C(CCBr)c1cccc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one?
The InChIKey is MWFGZQUBNICZPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7BrClNO3/c10-5-4-8(13)6-2-1-3-7(11)9(6)12(14)15/h1-3H,4-5H2.
What are the key properties of 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one?
3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one has a molecular weight of 292.52 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-1-(3-chloro-2-nitrophenyl)propan-1-one is sourced from PubChem (CID 134624762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).