3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile

C18H18N2 — CID 144806345

IUPAC3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile
SMILESN#Cc1cc(C2=CCCC=C2)cc(C2CC=CCN2)c1
InChIInChI=1S/C18H18N2/c19-13-14-10-16(15-6-2-1-3-7-15)12-17(11-14)18-8-4-5-9-20-18/h2,4-7,10-12,18,20H,1,3,8-9H2
InChIKeyBSRPAKAVIBNLGP-UHFFFAOYSA-N
MW262.36 g/mol
LogP3.88
Rot. Bonds2

About 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile

3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile (PubChem CID 144806345) has the molecular formula C18H18N2 and a molecular weight of 262.36 g/mol. Its IUPAC name is 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile.

Molecular Properties

Compound Name3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile
PubChem CID144806345
Molecular FormulaC18H18N2
Molecular Weight262.36 g/mol
Exact Mass262.15
IUPAC Name3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile
SMILESN#Cc1cc(C2=CCCC=C2)cc(C2CC=CCN2)c1
InChIInChI=1S/C18H18N2/c19-13-14-10-16(15-6-2-1-3-7-15)12-17(11-14)18-8-4-5-9-20-18/h2,4-7,10-12,18,20H,1,3,8-9H2
InChIKeyBSRPAKAVIBNLGP-UHFFFAOYSA-N
XLogP3.88
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.36
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile?
The IUPAC name of 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile (CID 144806345) is 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile.
What is the SMILES notation for 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile?
The canonical SMILES for 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile is N#Cc1cc(C2=CCCC=C2)cc(C2CC=CCN2)c1.
What is the InChIKey of 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile?
The InChIKey is BSRPAKAVIBNLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2/c19-13-14-10-16(15-6-2-1-3-7-15)12-17(11-14)18-8-4-5-9-20-18/h2,4-7,10-12,18,20H,1,3,8-9H2.
What are the key properties of 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile?
3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile has a molecular weight of 262.36 g/mol, XLogP of 3.88, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexa-1,5-dien-1-yl-5-(1,2,3,6-tetrahydropyridin-2-yl)benzonitrile is sourced from PubChem (CID 144806345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).