4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile

C17H18N2 — CID 70523422

IUPAC4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
SMILESC=CCC1CCC(c2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C17H18N2/c1-2-3-13-4-6-14(7-5-13)15-8-9-16(11-18)17(10-15)12-19/h2,8-10,13-14H,1,3-7H2
InChIKeyHFCBQPVJMVYLKY-UHFFFAOYSA-N
MW250.34 g/mol
LogP4.28
Rot. Bonds3

About 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile

4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile (PubChem CID 70523422) has the molecular formula C17H18N2 and a molecular weight of 250.34 g/mol. Its IUPAC name is 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
PubChem CID70523422
Molecular FormulaC17H18N2
Molecular Weight250.34 g/mol
Exact Mass250.15
IUPAC Name4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile
SMILESC=CCC1CCC(c2ccc(C#N)c(C#N)c2)CC1
InChIInChI=1S/C17H18N2/c1-2-3-13-4-6-14(7-5-13)15-8-9-16(11-18)17(10-15)12-19/h2,8-10,13-14H,1,3-7H2
InChIKeyHFCBQPVJMVYLKY-UHFFFAOYSA-N
XLogP4.28
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-4-[4-[4-(4-prop-2-enylcyclohexyl)butyl]cyclohexyl]benzonitrile
CID 67748222
4-[4-[4-(4-prop-2-enylcyclohexyl)cyclohexyl]cyclohexyl]benzonitrile
CID 70442568
2-fluoro-4-[4-[(E)-4-fluorobut-2-enyl]cyclohexyl]benzonitrile
CID 67590309
2-fluoro-4-(4-hept-6-enylcyclohexyl)benzonitrile
CID 21292386
4-[4-(4-propylcyclohexyl)phenyl]benzene-1,2-dicarbonitrile
CID 22590745
1-bromo-3-(4-prop-2-enylcyclohexyl)benzene
CID 69372307
2-fluoro-4-[4-[2-[4-[(E)-3-fluoroprop-2-enyl]cyclohexyl]ethyl]cyclohexyl]benzonitrile
CID 67859298
2-prop-2-enyl-4-(4-prop-2-enylcyclohexyl)phenol
CID 67892471
2,6-difluoro-4-[4-[(E)-2-(4-prop-2-enylcyclohexyl)ethenyl]cyclohexyl]benzonitrile
CID 67741326
1,2-difluoro-4-[2-[4-(4-prop-2-enylcyclohexyl)phenyl]ethynyl]benzene
CID 70386944
carbonic acid;1-cyclohexyl-4-(4-prop-2-enylcyclohexyl)benzene
CID 70500891
5-(4-hexylcyclohexyl)-2-methoxybenzonitrile
CID 141494604

Frequently Asked Questions

What is the IUPAC name of 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile (CID 70523422) is 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile is C=CCC1CCC(c2ccc(C#N)c(C#N)c2)CC1.
What is the InChIKey of 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile?
The InChIKey is HFCBQPVJMVYLKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2/c1-2-3-13-4-6-14(7-5-13)15-8-9-16(11-18)17(10-15)12-19/h2,8-10,13-14H,1,3-7H2.
What are the key properties of 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile?
4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile has a molecular weight of 250.34 g/mol, XLogP of 4.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-prop-2-enylcyclohexyl)benzene-1,2-dicarbonitrile is sourced from PubChem (CID 70523422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).