2-chloro-2-(oxan-3-yl)acetonitrile

C7H10ClNO — CID 63739898

IUPAC2-chloro-2-(oxan-3-yl)acetonitrile
SMILESN#CC(Cl)C1CCCOC1
InChIInChI=1S/C7H10ClNO/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2
InChIKeyXAPORGCDCPJFAC-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.54
Rot. Bonds1

About 2-chloro-2-(oxan-3-yl)acetonitrile

2-chloro-2-(oxan-3-yl)acetonitrile (PubChem CID 63739898) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 2-chloro-2-(oxan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(oxan-3-yl)acetonitrile
PubChem CID63739898
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name2-chloro-2-(oxan-3-yl)acetonitrile
SMILESN#CC(Cl)C1CCCOC1
InChIInChI=1S/C7H10ClNO/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2
InChIKeyXAPORGCDCPJFAC-UHFFFAOYSA-N
XLogP1.54
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.62
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-2-(oxan-3-yl)acetonitrile 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 2-chloro-2-(oxan-3-yl)acetonitrile?
The IUPAC name of 2-chloro-2-(oxan-3-yl)acetonitrile (CID 63739898) is 2-chloro-2-(oxan-3-yl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(oxan-3-yl)acetonitrile?
The canonical SMILES for 2-chloro-2-(oxan-3-yl)acetonitrile is N#CC(Cl)C1CCCOC1.
What is the InChIKey of 2-chloro-2-(oxan-3-yl)acetonitrile?
The InChIKey is XAPORGCDCPJFAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c8-7(4-9)6-2-1-3-10-5-6/h6-7H,1-3,5H2.
What are the key properties of 2-chloro-2-(oxan-3-yl)acetonitrile?
2-chloro-2-(oxan-3-yl)acetonitrile has a molecular weight of 159.62 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(oxan-3-yl)acetonitrile is sourced from PubChem (CID 63739898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).