1-[4-(4-bromobut-1-ynyl)phenyl]ethanone

C12H11BrO — CID 170465992

IUPAC1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H11BrO/c1-10(14)12-7-5-11(6-8-12)4-2-3-9-13/h5-8H,3,9H2,1H3
InChIKeyXPDMRWIGPLEIAM-UHFFFAOYSA-N
MW251.12 g/mol
LogP3.03
Rot. Bonds2

About 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone

1-[4-(4-bromobut-1-ynyl)phenyl]ethanone (PubChem CID 170465992) has the molecular formula C12H11BrO and a molecular weight of 251.12 g/mol. Its IUPAC name is 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone.

Molecular Properties

Compound Name1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
PubChem CID170465992
Molecular FormulaC12H11BrO
Molecular Weight251.12 g/mol
Exact Mass250.00
IUPAC Name1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
SMILESCC(=O)c1ccc(C#CCCBr)cc1
InChIInChI=1S/C12H11BrO/c1-10(14)12-7-5-11(6-8-12)4-2-3-9-13/h5-8H,3,9H2,1H3
InChIKeyXPDMRWIGPLEIAM-UHFFFAOYSA-N
XLogP3.03
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 ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[4-(4-bromobut-1-ynyl)phenyl]-2-methylpropan-1-one
CID 170466655
2-amino-1-[4-(4-bromobut-1-ynyl)phenyl]ethanone
CID 170466552
methyl 4-[4-(4-bromobut-1-ynyl)phenyl]-4-oxobutanoate
CID 170467063
1-[4-[2-(4-bromophenyl)ethynyl]phenyl]ethanone
CID 86068214
1-bromo-4-(4-bromobut-1-ynyl)benzene
CID 170467111
1-[3-(4-bromobut-1-ynyl)-4-methoxyphenyl]ethanone
CID 170466623
1-[4-(4-bromobut-1-ynyl)-3-nitrophenyl]ethanone
CID 170466996
2-[4-(4-bromobut-1-ynyl)phenoxy]acetic acid
CID 170466677
N-[3-(4-acetylphenyl)prop-2-ynyl]methanesulfonamide
CID 90553313
3-(4-acetylphenyl)prop-2-ynenitrile;ethane
CID 162756022
1-[4-[2-(4-aminophenyl)ethynyl]phenyl]ethanone
CID 11470363
(E)-8-(4-acetylphenyl)-1-phenyloct-2-en-7-yn-1-one
CID 135079243

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The IUPAC name of 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone (CID 170465992) is 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone.
What is the SMILES notation for 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The canonical SMILES for 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone is CC(=O)c1ccc(C#CCCBr)cc1.
What is the InChIKey of 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
The InChIKey is XPDMRWIGPLEIAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrO/c1-10(14)12-7-5-11(6-8-12)4-2-3-9-13/h5-8H,3,9H2,1H3.
What are the key properties of 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone?
1-[4-(4-bromobut-1-ynyl)phenyl]ethanone has a molecular weight of 251.12 g/mol, XLogP of 3.03, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromobut-1-ynyl)phenyl]ethanone is sourced from PubChem (CID 170465992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).