3-chlorooxane-4-carbonitrile

C6H8ClNO — CID 130723511

IUPAC3-chlorooxane-4-carbonitrile
SMILESN#CC1CCOCC1Cl
InChIInChI=1S/C6H8ClNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-2,4H2
InChIKeyIKRSYJSLBJOFOM-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.15
Rot. Bonds

About 3-chlorooxane-4-carbonitrile

3-chlorooxane-4-carbonitrile (PubChem CID 130723511) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 3-chlorooxane-4-carbonitrile.

Molecular Properties

Compound Name3-chlorooxane-4-carbonitrile
PubChem CID130723511
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name3-chlorooxane-4-carbonitrile
SMILESN#CC1CCOCC1Cl
InChIInChI=1S/C6H8ClNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-2,4H2
InChIKeyIKRSYJSLBJOFOM-UHFFFAOYSA-N
XLogP1.15
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.59
LogP ≤ 51.15
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 3-chlorooxane-4-carbonitrile?
The IUPAC name of 3-chlorooxane-4-carbonitrile (CID 130723511) is 3-chlorooxane-4-carbonitrile.
What is the SMILES notation for 3-chlorooxane-4-carbonitrile?
The canonical SMILES for 3-chlorooxane-4-carbonitrile is N#CC1CCOCC1Cl.
What is the InChIKey of 3-chlorooxane-4-carbonitrile?
The InChIKey is IKRSYJSLBJOFOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-6-4-9-2-1-5(6)3-8/h5-6H,1-2,4H2.
What are the key properties of 3-chlorooxane-4-carbonitrile?
3-chlorooxane-4-carbonitrile has a molecular weight of 145.59 g/mol, XLogP of 1.15, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chlorooxane-4-carbonitrile is sourced from PubChem (CID 130723511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).