1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one

C12H10BrClO — CID 115798699

IUPAC1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C12H10BrClO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2
InChIKeyYPUJJTDYIQQOQV-UHFFFAOYSA-N
MW285.57 g/mol
LogP4.09
Rot. Bonds4

About 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one

1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one (PubChem CID 115798699) has the molecular formula C12H10BrClO and a molecular weight of 285.57 g/mol. Its IUPAC name is 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
PubChem CID115798699
Molecular FormulaC12H10BrClO
Molecular Weight285.57 g/mol
Exact Mass283.96
IUPAC Name1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1cccc(Br)c1Cl
InChIInChI=1S/C12H10BrClO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2
InChIKeyYPUJJTDYIQQOQV-UHFFFAOYSA-N
XLogP4.09
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.57
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-(3-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 107957339
1-(3-bromo-2-chlorophenyl)nonan-1-one
CID 114966915
1-(3-bromo-2-chlorophenyl)-5,5,5-trifluoropentan-1-one
CID 115792374
1-(2-chlorophenyl)pent-4-yn-1-one
CID 63656903
1-(5-amino-2-bromophenyl)hex-5-yn-1-one
CID 116602831
1-(3-bromo-2-chlorophenyl)pent-3-yn-1-one
CID 114965007
1-(5-bromo-2-fluorophenyl)hex-5-yn-1-one
CID 114894242
3-bromo-2-chloro-N-pent-4-ynylaniline
CID 130638111
1-(3-bromo-2-chlorophenyl)-2-(4-bromo-2-chlorophenyl)ethanone
CID 115802017
1-(2,6-dichlorophenyl)pent-4-yn-1-one
CID 114972777
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
3-bromo-2-chloro-N,N-bis(2-cyanoethyl)benzamide
CID 113362626

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one?
The IUPAC name of 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one (CID 115798699) is 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one.
What is the SMILES notation for 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one?
The canonical SMILES for 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one is C#CCCCC(=O)c1cccc(Br)c1Cl.
What is the InChIKey of 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one?
The InChIKey is YPUJJTDYIQQOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrClO/c1-2-3-4-8-11(15)9-6-5-7-10(13)12(9)14/h1,5-7H,3-4,8H2.
What are the key properties of 1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one?
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one has a molecular weight of 285.57 g/mol, XLogP of 4.09, 4 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)hex-5-yn-1-one is sourced from PubChem (CID 115798699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).