1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile

C13H18N2 — CID 123517772

IUPAC1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CC2=CC=NCC2)CCCCC1
InChIInChI=1S/C13H18N2/c14-11-13(6-2-1-3-7-13)10-12-4-8-15-9-5-12/h4,8H,1-3,5-7,9-10H2
InChIKeyJTNHFYNKBRZCAV-UHFFFAOYSA-N
MW202.30 g/mol
LogP3.25
Rot. Bonds2

About 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile

1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile (PubChem CID 123517772) has the molecular formula C13H18N2 and a molecular weight of 202.30 g/mol. Its IUPAC name is 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile
PubChem CID123517772
Molecular FormulaC13H18N2
Molecular Weight202.30 g/mol
Exact Mass202.15
IUPAC Name1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile
SMILESN#CC1(CC2=CC=NCC2)CCCCC1
InChIInChI=1S/C13H18N2/c14-11-13(6-2-1-3-7-13)10-12-4-8-15-9-5-12/h4,8H,1-3,5-7,9-10H2
InChIKeyJTNHFYNKBRZCAV-UHFFFAOYSA-N
XLogP3.25
TPSA36.15 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.30
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-Tert-butylpyrrol-2-yl)cyclohexane-1-carbonitrile
CID 57229231
2-Cyano-1,2,3,4,8,9,10,10a-octahydronaphth[1,8-cd]azepine
CID 70374095

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile?
The IUPAC name of 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile (CID 123517772) is 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile?
The canonical SMILES for 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile is N#CC1(CC2=CC=NCC2)CCCCC1.
What is the InChIKey of 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile?
The InChIKey is JTNHFYNKBRZCAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2/c14-11-13(6-2-1-3-7-13)10-12-4-8-15-9-5-12/h4,8H,1-3,5-7,9-10H2.
What are the key properties of 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile?
1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile has a molecular weight of 202.30 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydropyridin-4-ylmethyl)cyclohexane-1-carbonitrile is sourced from PubChem (CID 123517772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).