1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone

C11H14BrO4P — CID 87999428

IUPAC1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)c1ccc(C)c(Br)c1)OC
InChIInChI=1S/C11H14BrO4P/c1-8-4-5-9(6-10(8)12)11(13)7-17(14,15-2)16-3/h4-6H,7H2,1-3H3
InChIKeySAWDWYMRVIPNBE-UHFFFAOYSA-N
MW321.11 g/mol
LogP3.43
Rot. Bonds5

About 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone

1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone (PubChem CID 87999428) has the molecular formula C11H14BrO4P and a molecular weight of 321.11 g/mol. Its IUPAC name is 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone.

Molecular Properties

Compound Name1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone
PubChem CID87999428
Molecular FormulaC11H14BrO4P
Molecular Weight321.11 g/mol
Exact Mass319.98
IUPAC Name1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone
SMILESCOP(=O)(CC(=O)c1ccc(C)c(Br)c1)OC
InChIInChI=1S/C11H14BrO4P/c1-8-4-5-9(6-10(8)12)11(13)7-17(14,15-2)16-3/h4-6H,7H2,1-3H3
InChIKeySAWDWYMRVIPNBE-UHFFFAOYSA-N
XLogP3.43
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.11
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-1-(3-bromo-4-methylphenyl)ethanone;1-(3-bromo-4-methylphenyl)ethanone
CID 159915829
3-bromo-N-(2-methoxyethoxy)-4-methylbenzamide
CID 79676704
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
1-(3-bromo-4-methylphenyl)undecan-1-one
CID 114968881
3-bromo-N-[2-(2-methoxyethoxy)ethyl]-4-methylbenzamide
CID 79466673
3-bromo-4-methylbenzenecarbothioic S-acid
CID 22745157
ethyl 8-(3-bromo-4-methylphenyl)-8-oxooctanoate
CID 24727479
2-dimethoxyphosphoryl-1-(3-prop-1-enylphenyl)ethanone
CID 91051166
1-(3-bromo-4-methylphenyl)-2-(5-methyl-2-pyridinyl)ethanone
CID 81471898
3-bromo-N'-(4-methoxybenzoyl)-4-methylbenzohydrazide
CID 4509106
1-(3-bromo-4-methylphenyl)-2-(5-fluoro-2-methylphenyl)ethanone
CID 105376772
3-bromo-4-methyl-N-[2-(propan-2-ylamino)ethyl]benzamide
CID 81476107

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone?
The IUPAC name of 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone (CID 87999428) is 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone.
What is the SMILES notation for 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone?
The canonical SMILES for 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone is COP(=O)(CC(=O)c1ccc(C)c(Br)c1)OC.
What is the InChIKey of 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone?
The InChIKey is SAWDWYMRVIPNBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrO4P/c1-8-4-5-9(6-10(8)12)11(13)7-17(14,15-2)16-3/h4-6H,7H2,1-3H3.
What are the key properties of 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone?
1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone has a molecular weight of 321.11 g/mol, XLogP of 3.43, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-methylphenyl)-2-dimethoxyphosphorylethanone is sourced from PubChem (CID 87999428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).