1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone

C12H14BrClO2 — CID 144564976

IUPAC1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone
SMILESCOc1ccc(Br)c(C(C)C)c1C(=O)CCl
InChIInChI=1S/C12H14BrClO2/c1-7(2)11-8(13)4-5-10(16-3)12(11)9(15)6-14/h4-5,7H,6H2,1-3H3
InChIKeyVWPWEGMFGYKSRT-UHFFFAOYSA-N
MW305.60 g/mol
LogP4.00
Rot. Bonds4

About 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone

1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone (PubChem CID 144564976) has the molecular formula C12H14BrClO2 and a molecular weight of 305.60 g/mol. Its IUPAC name is 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone.

Molecular Properties

Compound Name1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone
PubChem CID144564976
Molecular FormulaC12H14BrClO2
Molecular Weight305.60 g/mol
Exact Mass303.99
IUPAC Name1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone
SMILESCOc1ccc(Br)c(C(C)C)c1C(=O)CCl
InChIInChI=1S/C12H14BrClO2/c1-7(2)11-8(13)4-5-10(16-3)12(11)9(15)6-14/h4-5,7H,6H2,1-3H3
InChIKeyVWPWEGMFGYKSRT-UHFFFAOYSA-N
XLogP4.00
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.60
LogP ≤ 54.00
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

1-(2-bromo-3-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004926
1-(3-bromo-2-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004605
2-bromo-1-(3-bromo-2,6-dimethoxyphenyl)ethanone
CID 102137910
2-amino-3-bromo-6-methoxybenzoic acid
CID 62378772
2-chloro-1-[2-chloro-3-methoxy-6-(trifluoromethyl)phenyl]ethanone
CID 171030166
1-(2-bromo-5-propan-2-ylphenyl)-2-chloroethanone
CID 83988532
1-(2-bromo-4-methoxy-6-methylphenyl)-2-chloroethanone
CID 171004198
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-2-chloroacetamide
CID 43701574
1-(6-bromo-3-methoxy-2-propan-2-yloxyphenyl)propan-2-one
CID 117484933
3-(3-bromo-6-methoxy-2-methylphenyl)butanoic acid
CID 84813959
1-(6-bromo-2-fluoro-3-methoxyphenyl)-2,2-difluoroethanone
CID 164894872
1-(5-bromo-2-methoxy-4-methylphenyl)-2-chloroethanone
CID 65439722

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone?
The IUPAC name of 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone (CID 144564976) is 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone.
What is the SMILES notation for 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone?
The canonical SMILES for 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone is COc1ccc(Br)c(C(C)C)c1C(=O)CCl.
What is the InChIKey of 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone?
The InChIKey is VWPWEGMFGYKSRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrClO2/c1-7(2)11-8(13)4-5-10(16-3)12(11)9(15)6-14/h4-5,7H,6H2,1-3H3.
What are the key properties of 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone?
1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone has a molecular weight of 305.60 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-6-methoxy-2-propan-2-ylphenyl)-2-chloroethanone is sourced from PubChem (CID 144564976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).