3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile

C14H20N2O — CID 123566069

IUPAC3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile
SMILESC=CC12CC(C)CC1CCN(C(=O)CC#N)C2
InChIInChI=1S/C14H20N2O/c1-3-14-9-11(2)8-12(14)5-7-16(10-14)13(17)4-6-15/h3,11-12H,1,4-5,7-10H2,2H3
InChIKeyGKEMGWXWJKKBQK-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.35
Rot. Bonds2

About 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile

3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile (PubChem CID 123566069) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile.

Molecular Properties

Compound Name3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile
PubChem CID123566069
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC Name3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile
SMILESC=CC12CC(C)CC1CCN(C(=O)CC#N)C2
InChIInChI=1S/C14H20N2O/c1-3-14-9-11(2)8-12(14)5-7-16(10-14)13(17)4-6-15/h3,11-12H,1,4-5,7-10H2,2H3
InChIKeyGKEMGWXWJKKBQK-UHFFFAOYSA-N
XLogP2.35
TPSA44.10 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.35
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

3-(3,3-dimethylazetidin-1-yl)-3-oxopropanenitrile
CID 130659310
3-(7-methyl-1,4-thiazepan-4-yl)-3-oxopropanenitrile
CID 130645008
3-(3-ethyl-3-methylazetidin-1-yl)-3-oxopropanenitrile
CID 130677992
3-(5-azaspiro[2.4]heptan-5-yl)-3-oxopropanenitrile
CID 130256652
3-oxo-3-(4-propan-2-ylpiperidin-1-yl)propanenitrile
CID 58641605
3-(3-hydroxy-4-methylpiperidin-1-yl)-3-oxopropanenitrile
CID 104920596
3-(2-azaspiro[4.4]nonan-2-yl)-3-oxopropanenitrile
CID 130168272
3-(4-acetylpiperidin-1-yl)-3-oxopropanenitrile;ethane
CID 144882446
3-oxo-3-[(5R)-1-prop-2-enyl-1,9-diazaspiro[4.5]decan-9-yl]propanenitrile
CID 97393465
3-[4-(hydroxymethyl)piperidin-1-yl]-3-oxopropanenitrile
CID 43133331
3-oxo-3-(4-propylpiperidin-1-yl)propanenitrile
CID 62205964
3-[(3R,4R)-3-(dimethylamino)-4-methylpiperidin-1-yl]-3-oxopropanenitrile
CID 58332184

Frequently Asked Questions

What is the IUPAC name of 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile?
The IUPAC name of 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile (CID 123566069) is 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile.
What is the SMILES notation for 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile?
The canonical SMILES for 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile is C=CC12CC(C)CC1CCN(C(=O)CC#N)C2.
What is the InChIKey of 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile?
The InChIKey is GKEMGWXWJKKBQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-3-14-9-11(2)8-12(14)5-7-16(10-14)13(17)4-6-15/h3,11-12H,1,4-5,7-10H2,2H3.
What are the key properties of 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile?
3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile has a molecular weight of 232.33 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7a-ethenyl-6-methyl-3,4,4a,5,6,7-hexahydro-1H-cyclopenta[c]pyridin-2-yl)-3-oxopropanenitrile is sourced from PubChem (CID 123566069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).