5-(4-chlorophenyl)hex-5-enenitrile

C12H12ClN — CID 21468007

IUPAC5-(4-chlorophenyl)hex-5-enenitrile
SMILESC=C(CCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN/c1-10(4-2-3-9-14)11-5-7-12(13)8-6-11/h5-8H,1-4H2
InChIKeyZNTNNNQJEAJRRJ-UHFFFAOYSA-N
MW205.69 g/mol
LogP4.05
Rot. Bonds4

About 5-(4-chlorophenyl)hex-5-enenitrile

5-(4-chlorophenyl)hex-5-enenitrile (PubChem CID 21468007) has the molecular formula C12H12ClN and a molecular weight of 205.69 g/mol. Its IUPAC name is 5-(4-chlorophenyl)hex-5-enenitrile.

Molecular Properties

Compound Name5-(4-chlorophenyl)hex-5-enenitrile
PubChem CID21468007
Molecular FormulaC12H12ClN
Molecular Weight205.69 g/mol
Exact Mass205.07
IUPAC Name5-(4-chlorophenyl)hex-5-enenitrile
SMILESC=C(CCCC#N)c1ccc(Cl)cc1
InChIInChI=1S/C12H12ClN/c1-10(4-2-3-9-14)11-5-7-12(13)8-6-11/h5-8H,1-4H2
InChIKeyZNTNNNQJEAJRRJ-UHFFFAOYSA-N
XLogP4.05
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.69
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)hex-5-enenitrile?
The IUPAC name of 5-(4-chlorophenyl)hex-5-enenitrile (CID 21468007) is 5-(4-chlorophenyl)hex-5-enenitrile.
What is the SMILES notation for 5-(4-chlorophenyl)hex-5-enenitrile?
The canonical SMILES for 5-(4-chlorophenyl)hex-5-enenitrile is C=C(CCCC#N)c1ccc(Cl)cc1.
What is the InChIKey of 5-(4-chlorophenyl)hex-5-enenitrile?
The InChIKey is ZNTNNNQJEAJRRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN/c1-10(4-2-3-9-14)11-5-7-12(13)8-6-11/h5-8H,1-4H2.
What are the key properties of 5-(4-chlorophenyl)hex-5-enenitrile?
5-(4-chlorophenyl)hex-5-enenitrile has a molecular weight of 205.69 g/mol, XLogP of 4.05, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)hex-5-enenitrile is sourced from PubChem (CID 21468007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).