1-(5-chloro-2-methylphenyl)pent-3-yn-1-one

C12H11ClO — CID 114964909

IUPAC1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H11ClO/c1-3-4-5-12(14)11-8-10(13)7-6-9(11)2/h6-8H,5H2,1-2H3
InChIKeyNXPRSYKIVAAUKL-UHFFFAOYSA-N
MW206.67 g/mol
LogP3.24
Rot. Bonds2

About 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one

1-(5-chloro-2-methylphenyl)pent-3-yn-1-one (PubChem CID 114964909) has the molecular formula C12H11ClO and a molecular weight of 206.67 g/mol. Its IUPAC name is 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one.

Molecular Properties

Compound Name1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
PubChem CID114964909
Molecular FormulaC12H11ClO
Molecular Weight206.67 g/mol
Exact Mass206.05
IUPAC Name1-(5-chloro-2-methylphenyl)pent-3-yn-1-one
SMILESCC#CCC(=O)c1cc(Cl)ccc1C
InChIInChI=1S/C12H11ClO/c1-3-4-5-12(14)11-8-10(13)7-6-9(11)2/h6-8H,5H2,1-2H3
InChIKeyNXPRSYKIVAAUKL-UHFFFAOYSA-N
XLogP3.24
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.67
LogP ≤ 53.24
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-(5-chloro-2-methoxyphenyl)pent-3-yn-1-one
CID 114964917
1-(2-chloro-4-methylphenyl)pent-3-yn-1-one
CID 106864833
1-(2-chloro-3-methylphenyl)pent-3-yn-1-one
CID 114964956
1-(5-chloro-2-methylphenyl)-2-(2,5-dichlorophenyl)ethanone
CID 114973852
1-(2,5-dichlorophenyl)hex-4-yn-1-one
CID 115801520
1-(5-chloro-2-methylphenyl)-2-(2,6-dichlorophenyl)ethanone
CID 114966275
1-(5-chloro-2-methylphenyl)-3-methylsulfonylpropan-1-one
CID 114969589
1-(5-chloro-2-methylphenyl)-2,2,2-triiodoethanone
CID 169225432
1-(3-amino-5-chlorophenyl)pent-3-yn-1-one
CID 116597316
2-azido-1-(5-chloro-2-methylphenyl)ethanone
CID 98883096
5-chloro-N-hydroxy-2-methylbenzamide
CID 82883226
ethyl 4-(5-chloro-2-methylphenyl)-2,4-dioxobutanoate
CID 90277033

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one?
The IUPAC name of 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one (CID 114964909) is 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one.
What is the SMILES notation for 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one?
The canonical SMILES for 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one is CC#CCC(=O)c1cc(Cl)ccc1C.
What is the InChIKey of 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one?
The InChIKey is NXPRSYKIVAAUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClO/c1-3-4-5-12(14)11-8-10(13)7-6-9(11)2/h6-8H,5H2,1-2H3.
What are the key properties of 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one?
1-(5-chloro-2-methylphenyl)pent-3-yn-1-one has a molecular weight of 206.67 g/mol, XLogP of 3.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-2-methylphenyl)pent-3-yn-1-one is sourced from PubChem (CID 114964909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).