4-(chloromethyl)oxane-4-carbonitrile

C7H10ClNO — CID 130559171

IUPAC4-(chloromethyl)oxane-4-carbonitrile
SMILESN#CC1(CCl)CCOCC1
InChIInChI=1S/C7H10ClNO/c8-5-7(6-9)1-3-10-4-2-7/h1-5H2
InChIKeyJANYHOUCPCKUGQ-UHFFFAOYSA-N
MW159.62 g/mol
LogP1.55
Rot. Bonds1

About 4-(chloromethyl)oxane-4-carbonitrile

4-(chloromethyl)oxane-4-carbonitrile (PubChem CID 130559171) has the molecular formula C7H10ClNO and a molecular weight of 159.62 g/mol. Its IUPAC name is 4-(chloromethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(chloromethyl)oxane-4-carbonitrile
PubChem CID130559171
Molecular FormulaC7H10ClNO
Molecular Weight159.62 g/mol
Exact Mass159.05
IUPAC Name4-(chloromethyl)oxane-4-carbonitrile
SMILESN#CC1(CCl)CCOCC1
InChIInChI=1S/C7H10ClNO/c8-5-7(6-9)1-3-10-4-2-7/h1-5H2
InChIKeyJANYHOUCPCKUGQ-UHFFFAOYSA-N
XLogP1.55
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 ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-(chloromethyl)oxane-4-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 4-(chloromethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(chloromethyl)oxane-4-carbonitrile (CID 130559171) is 4-(chloromethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(chloromethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(chloromethyl)oxane-4-carbonitrile is N#CC1(CCl)CCOCC1.
What is the InChIKey of 4-(chloromethyl)oxane-4-carbonitrile?
The InChIKey is JANYHOUCPCKUGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10ClNO/c8-5-7(6-9)1-3-10-4-2-7/h1-5H2.
What are the key properties of 4-(chloromethyl)oxane-4-carbonitrile?
4-(chloromethyl)oxane-4-carbonitrile has a molecular weight of 159.62 g/mol, XLogP of 1.55, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)oxane-4-carbonitrile is sourced from PubChem (CID 130559171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).