2-chloro-2-(oxolan-2-yl)acetonitrile

C6H8ClNO — CID 82839825

IUPAC2-chloro-2-(oxolan-2-yl)acetonitrile
SMILESN#CC(Cl)C1CCCO1
InChIInChI=1S/C6H8ClNO/c7-5(4-8)6-2-1-3-9-6/h5-6H,1-3H2
InChIKeyWICGZJIHOOVULE-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.30
Rot. Bonds1

About 2-chloro-2-(oxolan-2-yl)acetonitrile

2-chloro-2-(oxolan-2-yl)acetonitrile (PubChem CID 82839825) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 2-chloro-2-(oxolan-2-yl)acetonitrile.

Molecular Properties

Compound Name2-chloro-2-(oxolan-2-yl)acetonitrile
PubChem CID82839825
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name2-chloro-2-(oxolan-2-yl)acetonitrile
SMILESN#CC(Cl)C1CCCO1
InChIInChI=1S/C6H8ClNO/c7-5(4-8)6-2-1-3-9-6/h5-6H,1-3H2
InChIKeyWICGZJIHOOVULE-UHFFFAOYSA-N
XLogP1.30
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-2-(oxolan-2-yl)acetonitrile?
The IUPAC name of 2-chloro-2-(oxolan-2-yl)acetonitrile (CID 82839825) is 2-chloro-2-(oxolan-2-yl)acetonitrile.
What is the SMILES notation for 2-chloro-2-(oxolan-2-yl)acetonitrile?
The canonical SMILES for 2-chloro-2-(oxolan-2-yl)acetonitrile is N#CC(Cl)C1CCCO1.
What is the InChIKey of 2-chloro-2-(oxolan-2-yl)acetonitrile?
The InChIKey is WICGZJIHOOVULE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-5(4-8)6-2-1-3-9-6/h5-6H,1-3H2.
What are the key properties of 2-chloro-2-(oxolan-2-yl)acetonitrile?
2-chloro-2-(oxolan-2-yl)acetonitrile has a molecular weight of 145.59 g/mol, XLogP of 1.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-2-(oxolan-2-yl)acetonitrile is sourced from PubChem (CID 82839825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).