1-(3-bromophenyl)pent-3-yn-1-one

C11H9BrO — CID 62310173

IUPAC1-(3-bromophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8H,7H2,1H3
InChIKeyXRNXJKOTTSPYQU-UHFFFAOYSA-N
MW237.10 g/mol
LogP3.05
Rot. Bonds2

About 1-(3-bromophenyl)pent-3-yn-1-one

1-(3-bromophenyl)pent-3-yn-1-one (PubChem CID 62310173) has the molecular formula C11H9BrO and a molecular weight of 237.10 g/mol. Its IUPAC name is 1-(3-bromophenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(3-bromophenyl)pent-3-yn-1-one
PubChem CID62310173
Molecular FormulaC11H9BrO
Molecular Weight237.10 g/mol
Exact Mass235.98
IUPAC Name1-(3-bromophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cccc(Br)c1
InChIInChI=1S/C11H9BrO/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8H,7H2,1H3
InChIKeyXRNXJKOTTSPYQU-UHFFFAOYSA-N
XLogP3.05
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.10
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-(3-bromophenyl)pent-3-yn-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-(3-bromophenyl)hex-4-yn-1-one
CID 104803054
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
but-2-ynyl 3-bromobenzoate
CID 71391347
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
1-(4-bromo-2-fluorophenyl)pent-3-yn-1-one
CID 114905951
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197
3-amino-1-(3-bromophenyl)butan-1-one
CID 81462573
1-(3-bromophenyl)dodecan-1-one
CID 146009457
1-(3-bromophenyl)-2-(4-bromophenyl)ethanone
CID 55026809
1-(4-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964954
1-(3-bromophenyl)-2-(propylamino)ethanone
CID 82102333

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)pent-3-yn-1-one?
The IUPAC name of 1-(3-bromophenyl)pent-3-yn-1-one (CID 62310173) is 1-(3-bromophenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(3-bromophenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(3-bromophenyl)pent-3-yn-1-one is CC#CCC(=O)c1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)pent-3-yn-1-one?
The InChIKey is XRNXJKOTTSPYQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrO/c1-2-3-7-11(13)9-5-4-6-10(12)8-9/h4-6,8H,7H2,1H3.
What are the key properties of 1-(3-bromophenyl)pent-3-yn-1-one?
1-(3-bromophenyl)pent-3-yn-1-one has a molecular weight of 237.10 g/mol, XLogP of 3.05, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)pent-3-yn-1-one is sourced from PubChem (CID 62310173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).