4-chlorooxane-4-carbonitrile

C6H8ClNO — CID 13415065

IUPAC4-chlorooxane-4-carbonitrile
SMILESN#CC1(Cl)CCOCC1
InChIInChI=1S/C6H8ClNO/c7-6(5-8)1-3-9-4-2-6/h1-4H2
InChIKeyYNBRGVZYAVNLRA-UHFFFAOYSA-N
MW145.59 g/mol
LogP1.30
Rot. Bonds

About 4-chlorooxane-4-carbonitrile

4-chlorooxane-4-carbonitrile (PubChem CID 13415065) has the molecular formula C6H8ClNO and a molecular weight of 145.59 g/mol. Its IUPAC name is 4-chlorooxane-4-carbonitrile.

Molecular Properties

Compound Name4-chlorooxane-4-carbonitrile
PubChem CID13415065
Molecular FormulaC6H8ClNO
Molecular Weight145.59 g/mol
Exact Mass145.03
IUPAC Name4-chlorooxane-4-carbonitrile
SMILESN#CC1(Cl)CCOCC1
InChIInChI=1S/C6H8ClNO/c7-6(5-8)1-3-9-4-2-6/h1-4H2
InChIKeyYNBRGVZYAVNLRA-UHFFFAOYSA-N
XLogP1.30
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 ≤ 51.30
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 4-chlorooxane-4-carbonitrile?
The IUPAC name of 4-chlorooxane-4-carbonitrile (CID 13415065) is 4-chlorooxane-4-carbonitrile.
What is the SMILES notation for 4-chlorooxane-4-carbonitrile?
The canonical SMILES for 4-chlorooxane-4-carbonitrile is N#CC1(Cl)CCOCC1.
What is the InChIKey of 4-chlorooxane-4-carbonitrile?
The InChIKey is YNBRGVZYAVNLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClNO/c7-6(5-8)1-3-9-4-2-6/h1-4H2.
What are the key properties of 4-chlorooxane-4-carbonitrile?
4-chlorooxane-4-carbonitrile has a molecular weight of 145.59 g/mol, XLogP of 1.30, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorooxane-4-carbonitrile is sourced from PubChem (CID 13415065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).