1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one

C11H8BrClO — CID 114965007

IUPAC1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H8BrClO/c1-2-3-7-10(14)8-5-4-6-9(12)11(8)13/h4-6H,7H2,1H3
InChIKeyBEODMMQOTCRWSZ-UHFFFAOYSA-N
MW271.54 g/mol
LogP3.70
Rot. Bonds2

About 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one

1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one (PubChem CID 114965007) has the molecular formula C11H8BrClO and a molecular weight of 271.54 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one
PubChem CID114965007
Molecular FormulaC11H8BrClO
Molecular Weight271.54 g/mol
Exact Mass269.94
IUPAC Name1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C11H8BrClO/c1-2-3-7-10(14)8-5-4-6-9(12)11(8)13/h4-6H,7H2,1H3
InChIKeyBEODMMQOTCRWSZ-UHFFFAOYSA-N
XLogP3.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.54
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(2-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964956
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
1-(2-bromo-4-fluorophenyl)pent-3-yn-1-one
CID 114964942
1-(3-bromo-2-chlorophenyl)-2-(4-propan-2-ylphenyl)ethanone
CID 114968423
3-bromo-2-chloro-N,N-diethylbenzamide
CID 103975185
1-(3-bromophenyl)pent-3-yn-1-one
CID 62310173
1-(2-bromothiophen-3-yl)pent-3-yn-1-one
CID 164654262
1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792374
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 115802017
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
CID 114964909
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one (CID 114965007) is 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one is CC#CCC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one?
The InChIKey is BEODMMQOTCRWSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClO/c1-2-3-7-10(14)8-5-4-6-9(12)11(8)13/h4-6H,7H2,1H3.
What are the key properties of 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one?
1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one has a molecular weight of 271.54 g/mol, XLogP of 3.70, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one is sourced from PubChem (CID 114965007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).