3-chlorooxolane-2-carbonitrile

C5H6ClNO — CID 524395

IUPAC3-chlorooxolane-2-carbonitrile
SMILESN#CC1OCCC1Cl
InChIInChI=1S/C5H6ClNO/c6-4-1-2-8-5(4)3-7/h4-5H,1-2H2
InChIKeyYTJXXPVBNLXGPI-UHFFFAOYSA-N
MW131.56 g/mol
LogP0.91
Rot. Bonds

About 3-chlorooxolane-2-carbonitrile

3-chlorooxolane-2-carbonitrile (PubChem CID 524395) has the molecular formula C5H6ClNO and a molecular weight of 131.56 g/mol. Its IUPAC name is 3-chlorooxolane-2-carbonitrile.

Molecular Properties

Compound Name3-chlorooxolane-2-carbonitrile
PubChem CID524395
Molecular FormulaC5H6ClNO
Molecular Weight131.56 g/mol
Exact Mass131.01
IUPAC Name3-chlorooxolane-2-carbonitrile
SMILESN#CC1OCCC1Cl
InChIInChI=1S/C5H6ClNO/c6-4-1-2-8-5(4)3-7/h4-5H,1-2H2
InChIKeyYTJXXPVBNLXGPI-UHFFFAOYSA-N
XLogP0.91
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500131.56
LogP ≤ 50.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-chlorooxolane-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-chlorooxolane-2-carbonitrile?
The IUPAC name of 3-chlorooxolane-2-carbonitrile (CID 524395) is 3-chlorooxolane-2-carbonitrile.
What is the SMILES notation for 3-chlorooxolane-2-carbonitrile?
The canonical SMILES for 3-chlorooxolane-2-carbonitrile is N#CC1OCCC1Cl.
What is the InChIKey of 3-chlorooxolane-2-carbonitrile?
The InChIKey is YTJXXPVBNLXGPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H6ClNO/c6-4-1-2-8-5(4)3-7/h4-5H,1-2H2.
What are the key properties of 3-chlorooxolane-2-carbonitrile?
3-chlorooxolane-2-carbonitrile has a molecular weight of 131.56 g/mol, XLogP of 0.91, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorooxolane-2-carbonitrile is sourced from PubChem (CID 524395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).