2-(oxan-3-yl)acetonitrile

C7H11NO — CID 25220429

IUPAC2-(oxan-3-yl)acetonitrile
SMILESN#CCC1CCCOC1
InChIInChI=1S/C7H11NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-3,5-6H2
InChIKeyXSWUJVPKHBPWCO-UHFFFAOYSA-N
MW125.17 g/mol
LogP1.33
Rot. Bonds1

About 2-(oxan-3-yl)acetonitrile

2-(oxan-3-yl)acetonitrile (PubChem CID 25220429) has the molecular formula C7H11NO and a molecular weight of 125.17 g/mol. Its IUPAC name is 2-(oxan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(oxan-3-yl)acetonitrile
PubChem CID25220429
Molecular FormulaC7H11NO
Molecular Weight125.17 g/mol
Exact Mass125.08
IUPAC Name2-(oxan-3-yl)acetonitrile
SMILESN#CCC1CCCOC1
InChIInChI=1S/C7H11NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-3,5-6H2
InChIKeyXSWUJVPKHBPWCO-UHFFFAOYSA-N
XLogP1.33
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500125.17
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 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-(oxan-3-yl)acetonitrile?
The IUPAC name of 2-(oxan-3-yl)acetonitrile (CID 25220429) is 2-(oxan-3-yl)acetonitrile.
What is the SMILES notation for 2-(oxan-3-yl)acetonitrile?
The canonical SMILES for 2-(oxan-3-yl)acetonitrile is N#CCC1CCCOC1.
What is the InChIKey of 2-(oxan-3-yl)acetonitrile?
The InChIKey is XSWUJVPKHBPWCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO/c8-4-3-7-2-1-5-9-6-7/h7H,1-3,5-6H2.
What are the key properties of 2-(oxan-3-yl)acetonitrile?
2-(oxan-3-yl)acetonitrile has a molecular weight of 125.17 g/mol, XLogP of 1.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-3-yl)acetonitrile is sourced from PubChem (CID 25220429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).