6-(3-chloropropyl)-5-prop-2-enylpyran-2-one

C11H13ClO2 — CID 164687109

IUPAC6-(3-chloropropyl)-5-prop-2-enylpyran-2-one
SMILESC=CCc1ccc(=O)oc1CCCCl
InChIInChI=1S/C11H13ClO2/c1-2-4-9-6-7-11(13)14-10(9)5-3-8-12/h2,6-7H,1,3-5,8H2
InChIKeyHZYAOLOABWAKJC-UHFFFAOYSA-N
MW212.68 g/mol
LogP2.54
Rot. Bonds5

About 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one

6-(3-chloropropyl)-5-prop-2-enylpyran-2-one (PubChem CID 164687109) has the molecular formula C11H13ClO2 and a molecular weight of 212.68 g/mol. Its IUPAC name is 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one.

Molecular Properties

Compound Name6-(3-chloropropyl)-5-prop-2-enylpyran-2-one
PubChem CID164687109
Molecular FormulaC11H13ClO2
Molecular Weight212.68 g/mol
Exact Mass212.06
IUPAC Name6-(3-chloropropyl)-5-prop-2-enylpyran-2-one
SMILESC=CCc1ccc(=O)oc1CCCCl
InChIInChI=1S/C11H13ClO2/c1-2-4-9-6-7-11(13)14-10(9)5-3-8-12/h2,6-7H,1,3-5,8H2
InChIKeyHZYAOLOABWAKJC-UHFFFAOYSA-N
XLogP2.54
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.68
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3-chloropropyl)-5-prop-2-enylpyran-2-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

6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
6-(3-Chloropropyl)-5-(3-oxobutyl)pyran-2-one
CID 164684037
6-(3-Chloropropyl)pyran-2-one
CID 10986753
4-(3-Chloropropyl)-5,6-dipropylpyran-2-one
CID 15892813
4-(2-Chloroethyl)pyran-2-one
CID 19781711
3-(Chloromethyl)-4,6-dimethylpyran-2-one
CID 53634960
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate
CID 155077143
1-(4-Chloro-2-oxobutyl)isochromen-3-one
CID 174861098
(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
CID 11332906
methyl (Z,4E)-4-(chloromethylidene)-3-methoxyhex-2-enoate
CID 11506683

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one?
The IUPAC name of 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one (CID 164687109) is 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one.
What is the SMILES notation for 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one?
The canonical SMILES for 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one is C=CCc1ccc(=O)oc1CCCCl.
What is the InChIKey of 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one?
The InChIKey is HZYAOLOABWAKJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClO2/c1-2-4-9-6-7-11(13)14-10(9)5-3-8-12/h2,6-7H,1,3-5,8H2.
What are the key properties of 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one?
6-(3-chloropropyl)-5-prop-2-enylpyran-2-one has a molecular weight of 212.68 g/mol, XLogP of 2.54, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)-5-prop-2-enylpyran-2-one is sourced from PubChem (CID 164687109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).