4-chlorohex-5-enenitrile

C6H8ClN — CID 119097357

IUPAC4-chlorohex-5-enenitrile
SMILESC=CC(Cl)CCC#N
InChIInChI=1S/C6H8ClN/c1-2-6(7)4-3-5-8/h2,6H,1,3-4H2
InChIKeySDRAQPNFMYMFPE-UHFFFAOYSA-N
MW129.59 g/mol
LogP2.08
Rot. Bonds3

About 4-chlorohex-5-enenitrile

4-chlorohex-5-enenitrile (PubChem CID 119097357) has the molecular formula C6H8ClN and a molecular weight of 129.59 g/mol. Its IUPAC name is 4-chlorohex-5-enenitrile.

Molecular Properties

Compound Name4-chlorohex-5-enenitrile
PubChem CID119097357
Molecular FormulaC6H8ClN
Molecular Weight129.59 g/mol
Exact Mass129.03
IUPAC Name4-chlorohex-5-enenitrile
SMILESC=CC(Cl)CCC#N
InChIInChI=1S/C6H8ClN/c1-2-6(7)4-3-5-8/h2,6H,1,3-4H2
InChIKeySDRAQPNFMYMFPE-UHFFFAOYSA-N
XLogP2.08
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.59
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chlorohex-5-enenitrile?
The IUPAC name of 4-chlorohex-5-enenitrile (CID 119097357) is 4-chlorohex-5-enenitrile.
What is the SMILES notation for 4-chlorohex-5-enenitrile?
The canonical SMILES for 4-chlorohex-5-enenitrile is C=CC(Cl)CCC#N.
What is the InChIKey of 4-chlorohex-5-enenitrile?
The InChIKey is SDRAQPNFMYMFPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8ClN/c1-2-6(7)4-3-5-8/h2,6H,1,3-4H2.
What are the key properties of 4-chlorohex-5-enenitrile?
4-chlorohex-5-enenitrile has a molecular weight of 129.59 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chlorohex-5-enenitrile is sourced from PubChem (CID 119097357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).