3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile

C15H18N2 — CID 102816646

IUPAC3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC3CCCC32)c1
InChIInChI=1S/C15H18N2/c16-11-12-4-1-7-14(10-12)17-9-3-6-13-5-2-8-15(13)17/h1,4,7,10,13,15H,2-3,5-6,8-9H2
InChIKeyAJSBWXBAPIMENU-UHFFFAOYSA-N
MW226.32 g/mol
LogP3.33
Rot. Bonds1

About 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile

3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile (PubChem CID 102816646) has the molecular formula C15H18N2 and a molecular weight of 226.32 g/mol. Its IUPAC name is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile.

Molecular Properties

Compound Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
PubChem CID102816646
Molecular FormulaC15H18N2
Molecular Weight226.32 g/mol
Exact Mass226.15
IUPAC Name3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile
SMILESN#Cc1cccc(N2CCCC3CCCC32)c1
InChIInChI=1S/C15H18N2/c16-11-12-4-1-7-14(10-12)17-9-3-6-13-5-2-8-15(13)17/h1,4,7,10,13,15H,2-3,5-6,8-9H2
InChIKeyAJSBWXBAPIMENU-UHFFFAOYSA-N
XLogP3.33
TPSA27.03 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

4-(2-cyclopentylpyrrolidin-1-yl)benzonitrile
CID 61064051
3-[2-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 12018198
methyl 1-(3-cyanophenyl)pyrrolidine-2-carboxylate
CID 72637225
3-(2-propylpiperidin-1-yl)benzonitrile
CID 102817123
4-(2-azabicyclo[4.1.0]heptan-2-yl)benzonitrile
CID 117045339
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-ylmethyl)benzonitrile
CID 43408898
3-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)benzonitrile
CID 103979496
4-(2-cyclopentylpyrrolidin-1-yl)-3,5-difluorobenzonitrile
CID 81282970
3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)benzonitrile
CID 17498248
3-(8-methyl-1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)benzonitrile
CID 107071997
2-cyclohexyl-1-phenylpiperidine
CID 11736671
3-(3,5-dioxo-4,6-diazatricyclo[6.3.0.02,6]undecan-4-yl)benzonitrile
CID 102894878

Frequently Asked Questions

What is the IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile?
The IUPAC name of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile (CID 102816646) is 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile.
What is the SMILES notation for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile?
The canonical SMILES for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile is N#Cc1cccc(N2CCCC3CCCC32)c1.
What is the InChIKey of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile?
The InChIKey is AJSBWXBAPIMENU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2/c16-11-12-4-1-7-14(10-12)17-9-3-6-13-5-2-8-15(13)17/h1,4,7,10,13,15H,2-3,5-6,8-9H2.
What are the key properties of 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile?
3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile has a molecular weight of 226.32 g/mol, XLogP of 3.33, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,3,4,4a,5,6,7,7a-octahydrocyclopenta[b]pyridin-1-yl)benzonitrile is sourced from PubChem (CID 102816646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).