1-(2-chlorophenyl)pent-4-yn-1-one

C11H9ClO — CID 63656903

IUPAC1-(2-chlorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccccc1Cl
InChIInChI=1S/C11H9ClO/c1-2-3-8-11(13)9-6-4-5-7-10(9)12/h1,4-7H,3,8H2
InChIKeyJJTANDRWAKAZHN-UHFFFAOYSA-N
MW192.65 g/mol
LogP2.94
Rot. Bonds3

About 1-(2-chlorophenyl)pent-4-yn-1-one

1-(2-chlorophenyl)pent-4-yn-1-one (PubChem CID 63656903) has the molecular formula C11H9ClO and a molecular weight of 192.65 g/mol. Its IUPAC name is 1-(2-chlorophenyl)pent-4-yn-1-one.

Molecular Properties

Compound Name1-(2-chlorophenyl)pent-4-yn-1-one
PubChem CID63656903
Molecular FormulaC11H9ClO
Molecular Weight192.65 g/mol
Exact Mass192.03
IUPAC Name1-(2-chlorophenyl)pent-4-yn-1-one
SMILESC#CCCC(=O)c1ccccc1Cl
InChIInChI=1S/C11H9ClO/c1-2-3-8-11(13)9-6-4-5-7-10(9)12/h1,4-7H,3,8H2
InChIKeyJJTANDRWAKAZHN-UHFFFAOYSA-N
XLogP2.94
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.65
LogP ≤ 52.94
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-(2,6-dichlorophenyl)pent-4-yn-1-one
CID 114972777
4-bromo-1-(2-chlorophenyl)butan-1-one
CID 139813923
1-(2-chlorophenyl)-2-phosphanylethanone
CID 144986578
1-(3-bromo-2-chlorophenyl)hex-5-yn-1-one
CID 115798699
1-(3,5-dichloro-2-pyridinyl)pent-4-yn-1-one
CID 79786948
1-(2-chlorophenyl)dodecan-1-one
CID 114963350
1-(2-chlorophenyl)-3-(4-chlorophenyl)propan-1-one
CID 24726092
3-(2-chlorophenyl)-3-oxopropanoyl chloride
CID 175437558
1-(3-bromo-4-chlorophenyl)pent-4-yn-1-one
CID 115565804
1-(2-chlorophenyl)-3-phenoxypropan-1-one
CID 61029805
1-(2,3,4-trifluorophenyl)pent-4-yn-1-one
CID 114972807
1-(2-methylfuran-3-yl)pent-4-yn-1-one
CID 104789266

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)pent-4-yn-1-one?
The IUPAC name of 1-(2-chlorophenyl)pent-4-yn-1-one (CID 63656903) is 1-(2-chlorophenyl)pent-4-yn-1-one.
What is the SMILES notation for 1-(2-chlorophenyl)pent-4-yn-1-one?
The canonical SMILES for 1-(2-chlorophenyl)pent-4-yn-1-one is C#CCCC(=O)c1ccccc1Cl.
What is the InChIKey of 1-(2-chlorophenyl)pent-4-yn-1-one?
The InChIKey is JJTANDRWAKAZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClO/c1-2-3-8-11(13)9-6-4-5-7-10(9)12/h1,4-7H,3,8H2.
What are the key properties of 1-(2-chlorophenyl)pent-4-yn-1-one?
1-(2-chlorophenyl)pent-4-yn-1-one has a molecular weight of 192.65 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)pent-4-yn-1-one is sourced from PubChem (CID 63656903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).