6-(3-chloropropyl)pyran-2-one

C8H9ClO2 — CID 10986753

IUPAC6-(3-chloropropyl)pyran-2-one
SMILESO=c1cccc(CCCCl)o1
InChIInChI=1S/C8H9ClO2/c9-6-2-4-7-3-1-5-8(10)11-7/h1,3,5H,2,4,6H2
InChIKeyOBADXYGKEMQJGW-UHFFFAOYSA-N
MW172.61 g/mol
LogP1.81
Rot. Bonds3

About 6-(3-chloropropyl)pyran-2-one

6-(3-chloropropyl)pyran-2-one (PubChem CID 10986753) has the molecular formula C8H9ClO2 and a molecular weight of 172.61 g/mol. Its IUPAC name is 6-(3-chloropropyl)pyran-2-one.

Molecular Properties

Compound Name6-(3-chloropropyl)pyran-2-one
PubChem CID10986753
Molecular FormulaC8H9ClO2
Molecular Weight172.61 g/mol
Exact Mass172.03
IUPAC Name6-(3-chloropropyl)pyran-2-one
SMILESO=c1cccc(CCCCl)o1
InChIInChI=1S/C8H9ClO2/c9-6-2-4-7-3-1-5-8(10)11-7/h1,3,5H,2,4,6H2
InChIKeyOBADXYGKEMQJGW-UHFFFAOYSA-N
XLogP1.81
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.61
LogP ≤ 51.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 6-(3-chloropropyl)pyran-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-Propyl-2h-pyran-2-one
CID 6610108
ethyl (2E,4E)-8-chloro-2,4-octadienoate
CID 24973532
6-(2-Chloroethyl)-4-methylpyran-2-one
CID 54511895
6-(3-Chloropropyl)-5-prop-2-enylpyran-2-one
CID 164687109
6-[(Z)-5-chloropent-1-enyl]-5-ethyl-3-methylpyran-2-one
CID 129041858
6-Pent-3-enylpyran-2-one
CID 132201194
6-[(Z)-pent-3-enyl]pyran-2-one
CID 132201195
6-[(E)-pent-3-enyl]pyran-2-one
CID 132201201
(5Z,6E)-4-(chloromethyl)-5-ethylidene-6-prop-2-enylidenepyran-2-one;ethane
CID 143997241
cyclohexa-1,3-dien-1-yl (E)-but-2-enoate
CID 144374798
ethyl (E)-3-(5-chloro-3,4-dihydro-2H-pyran-6-yl)prop-2-enoate
CID 155077143
(5Z)-5-(4-chlorobutylidene)-3-methylfuran-2-one
CID 11332906

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloropropyl)pyran-2-one?
The IUPAC name of 6-(3-chloropropyl)pyran-2-one (CID 10986753) is 6-(3-chloropropyl)pyran-2-one.
What is the SMILES notation for 6-(3-chloropropyl)pyran-2-one?
The canonical SMILES for 6-(3-chloropropyl)pyran-2-one is O=c1cccc(CCCCl)o1.
What is the InChIKey of 6-(3-chloropropyl)pyran-2-one?
The InChIKey is OBADXYGKEMQJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClO2/c9-6-2-4-7-3-1-5-8(10)11-7/h1,3,5H,2,4,6H2.
What are the key properties of 6-(3-chloropropyl)pyran-2-one?
6-(3-chloropropyl)pyran-2-one has a molecular weight of 172.61 g/mol, XLogP of 1.81, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloropropyl)pyran-2-one is sourced from PubChem (CID 10986753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).