2-(2,2-dimethyloxan-3-yl)acetonitrile

C9H15NO — CID 14027504

IUPAC2-(2,2-dimethyloxan-3-yl)acetonitrile
SMILESCC1(C)OCCCC1CC#N
InChIInChI=1S/C9H15NO/c1-9(2)8(5-6-10)4-3-7-11-9/h8H,3-5,7H2,1-2H3
InChIKeyRLZUUJBGXTWNGX-UHFFFAOYSA-N
MW153.22 g/mol
LogP2.11
Rot. Bonds1

About 2-(2,2-dimethyloxan-3-yl)acetonitrile

2-(2,2-dimethyloxan-3-yl)acetonitrile (PubChem CID 14027504) has the molecular formula C9H15NO and a molecular weight of 153.22 g/mol. Its IUPAC name is 2-(2,2-dimethyloxan-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2,2-dimethyloxan-3-yl)acetonitrile
PubChem CID14027504
Molecular FormulaC9H15NO
Molecular Weight153.22 g/mol
Exact Mass153.12
IUPAC Name2-(2,2-dimethyloxan-3-yl)acetonitrile
SMILESCC1(C)OCCCC1CC#N
InChIInChI=1S/C9H15NO/c1-9(2)8(5-6-10)4-3-7-11-9/h8H,3-5,7H2,1-2H3
InChIKeyRLZUUJBGXTWNGX-UHFFFAOYSA-N
XLogP2.11
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.22
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 2-(2,2-dimethyloxan-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-(2,2-dimethyloxan-3-yl)acetonitrile?
The IUPAC name of 2-(2,2-dimethyloxan-3-yl)acetonitrile (CID 14027504) is 2-(2,2-dimethyloxan-3-yl)acetonitrile.
What is the SMILES notation for 2-(2,2-dimethyloxan-3-yl)acetonitrile?
The canonical SMILES for 2-(2,2-dimethyloxan-3-yl)acetonitrile is CC1(C)OCCCC1CC#N.
What is the InChIKey of 2-(2,2-dimethyloxan-3-yl)acetonitrile?
The InChIKey is RLZUUJBGXTWNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO/c1-9(2)8(5-6-10)4-3-7-11-9/h8H,3-5,7H2,1-2H3.
What are the key properties of 2-(2,2-dimethyloxan-3-yl)acetonitrile?
2-(2,2-dimethyloxan-3-yl)acetonitrile has a molecular weight of 153.22 g/mol, XLogP of 2.11, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,2-dimethyloxan-3-yl)acetonitrile is sourced from PubChem (CID 14027504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).