1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one

C12H11BrO — CID 155392861

IUPAC1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C#CBr)cc1
InChIInChI=1S/C12H11BrO/c1-9(2)12(14)11-5-3-10(4-6-11)7-8-13/h3-6,9H,1-2H3
InChIKeyMIJAUMPOKWZHQT-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.23
Rot. Bonds2

About 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one

1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one (PubChem CID 155392861) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
PubChem CID155392861
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one
SMILESCC(C)C(=O)c1ccc(C#CBr)cc1
InChIInChI=1S/C12H11BrO/c1-9(2)12(14)11-5-3-10(4-6-11)7-8-13/h3-6,9H,1-2H3
InChIKeyMIJAUMPOKWZHQT-UHFFFAOYSA-N
XLogP3.23
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.12
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
1,4-bis(2-bromoethynyl)benzene
CID 11055182
methyl 4-(2-bromoethynyl)benzoate;propan-2-one
CID 153322482
1-(4-fluorophenyl)-2-methylpropan-1-one;sulfur dioxide
CID 158795498
1-(4-ethylsulfanylphenyl)-2-methylpropan-1-one
CID 82164906
2-methyl-1-(4-sulfanylphenyl)propan-1-one
CID 13166665
4-(2-bromopropanoyl)benzonitrile
CID 22563379
methyl 2-[[4-(2-bromoethynyl)benzoyl]amino]-3-hydroxy-3-methylbutanoate
CID 118161124
2-methyl-1-(4-prop-2-ynoxyphenyl)propan-1-one
CID 169034886
2-[4-(2-methylpropanoyl)phenoxy]acetonitrile
CID 82076680
1-(4-methanimidoylphenyl)-2-methylpropan-1-one
CID 155200840
2-methyl-1-(4-methylsulfonylphenyl)propan-1-one
CID 11229875

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one?
The IUPAC name of 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one (CID 155392861) is 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one?
The canonical SMILES for 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one is CC(C)C(=O)c1ccc(C#CBr)cc1.
What is the InChIKey of 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one?
The InChIKey is MIJAUMPOKWZHQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-9(2)12(14)11-5-3-10(4-6-11)7-8-13/h3-6,9H,1-2H3.
What are the key properties of 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one?
1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one has a molecular weight of 251.12 g/mol, XLogP of 3.23, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2-bromoethynyl)phenyl]-2-methylpropan-1-one is sourced from PubChem (CID 155392861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).