4-(2-chloroethyl)oxane-4-carbonitrile

C8H12ClNO — CID 83262140

IUPAC4-(2-chloroethyl)oxane-4-carbonitrile
SMILESN#CC1(CCCl)CCOCC1
InChIInChI=1S/C8H12ClNO/c9-4-1-8(7-10)2-5-11-6-3-8/h1-6H2
InChIKeyNPMWMULNEINUSN-UHFFFAOYSA-N
MW173.64 g/mol
LogP1.94
Rot. Bonds2

About 4-(2-chloroethyl)oxane-4-carbonitrile

4-(2-chloroethyl)oxane-4-carbonitrile (PubChem CID 83262140) has the molecular formula C8H12ClNO and a molecular weight of 173.64 g/mol. Its IUPAC name is 4-(2-chloroethyl)oxane-4-carbonitrile.

Molecular Properties

Compound Name4-(2-chloroethyl)oxane-4-carbonitrile
PubChem CID83262140
Molecular FormulaC8H12ClNO
Molecular Weight173.64 g/mol
Exact Mass173.06
IUPAC Name4-(2-chloroethyl)oxane-4-carbonitrile
SMILESN#CC1(CCCl)CCOCC1
InChIInChI=1S/C8H12ClNO/c9-4-1-8(7-10)2-5-11-6-3-8/h1-6H2
InChIKeyNPMWMULNEINUSN-UHFFFAOYSA-N
XLogP1.94
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.64
LogP ≤ 51.94
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 4-(2-chloroethyl)oxane-4-carbonitrile?
The IUPAC name of 4-(2-chloroethyl)oxane-4-carbonitrile (CID 83262140) is 4-(2-chloroethyl)oxane-4-carbonitrile.
What is the SMILES notation for 4-(2-chloroethyl)oxane-4-carbonitrile?
The canonical SMILES for 4-(2-chloroethyl)oxane-4-carbonitrile is N#CC1(CCCl)CCOCC1.
What is the InChIKey of 4-(2-chloroethyl)oxane-4-carbonitrile?
The InChIKey is NPMWMULNEINUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12ClNO/c9-4-1-8(7-10)2-5-11-6-3-8/h1-6H2.
What are the key properties of 4-(2-chloroethyl)oxane-4-carbonitrile?
4-(2-chloroethyl)oxane-4-carbonitrile has a molecular weight of 173.64 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chloroethyl)oxane-4-carbonitrile is sourced from PubChem (CID 83262140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).