2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one

C11H12BrClO2 — CID 131346277

IUPAC2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)C(C)Br)ccc1CCl
InChIInChI=1S/C11H12BrClO2/c1-7(12)11(14)8-3-4-9(6-13)10(5-8)15-2/h3-5,7H,6H2,1-2H3
InChIKeyZGVYRRGAHZQYCF-UHFFFAOYSA-N
MW291.57 g/mol
LogP3.40
Rot. Bonds4

About 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one

2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one (PubChem CID 131346277) has the molecular formula C11H12BrClO2 and a molecular weight of 291.57 g/mol. Its IUPAC name is 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one.

Molecular Properties

Compound Name2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
PubChem CID131346277
Molecular FormulaC11H12BrClO2
Molecular Weight291.57 g/mol
Exact Mass289.97
IUPAC Name2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one
SMILESCOc1cc(C(=O)C(C)Br)ccc1CCl
InChIInChI=1S/C11H12BrClO2/c1-7(12)11(14)8-3-4-9(6-13)10(5-8)15-2/h3-5,7H,6H2,1-2H3
InChIKeyZGVYRRGAHZQYCF-UHFFFAOYSA-N
XLogP3.40
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-[4-(chloromethyl)-3-methylphenyl]propan-1-one
CID 130882854
2-[5-(2-bromopropanoyl)-2-methoxyphenyl]acetic acid
CID 18706103
2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 43144155
(2S)-2-bromo-1-(3-chloro-4-methoxyphenyl)propan-1-one
CID 93257982
2-bromo-1-(4-ethyl-3-methoxyphenyl)-4-methylpentan-1-one
CID 167489135
2-bromo-1-[4-(difluoromethoxy)-3-methoxyphenyl]propan-1-one
CID 19106513
1-[3-amino-4-(bromomethyl)phenyl]-2-bromopropan-1-one
CID 131091294
1-(3,4-dimethoxyphenyl)-2-methylpropan-1-one
CID 26422
2-bromo-1-(4-chloro-3-ethylphenyl)propan-1-one
CID 131030285
2-bromo-1-[3-(chloromethyl)-5-methoxyphenyl]propan-1-one
CID 131346292
2-bromo-1-[4-(hydroxymethyl)-3-methoxyphenyl]ethanone
CID 87613881
2-bromo-1-(3,4-dimethoxyphenyl)-2-fluoroethanone
CID 57154420

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one?
The IUPAC name of 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one (CID 131346277) is 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one.
What is the SMILES notation for 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one?
The canonical SMILES for 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one is COc1cc(C(=O)C(C)Br)ccc1CCl.
What is the InChIKey of 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one?
The InChIKey is ZGVYRRGAHZQYCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrClO2/c1-7(12)11(14)8-3-4-9(6-13)10(5-8)15-2/h3-5,7H,6H2,1-2H3.
What are the key properties of 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one?
2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one has a molecular weight of 291.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-[4-(chloromethyl)-3-methoxyphenyl]propan-1-one is sourced from PubChem (CID 131346277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).