1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile

C14H17N3 — CID 114650893

IUPAC1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile
SMILESCCC1CCC(C#N)C(n2cccc2C#N)C1
InChIInChI=1S/C14H17N3/c1-2-11-5-6-12(9-15)14(8-11)17-7-3-4-13(17)10-16/h3-4,7,11-12,14H,2,5-6,8H2,1H3
InChIKeyLCRFIYAEQYZLOO-UHFFFAOYSA-N
MW227.31 g/mol
LogP3.25
Rot. Bonds2

About 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile

1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile (PubChem CID 114650893) has the molecular formula C14H17N3 and a molecular weight of 227.31 g/mol. Its IUPAC name is 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile
PubChem CID114650893
Molecular FormulaC14H17N3
Molecular Weight227.31 g/mol
Exact Mass227.14
IUPAC Name1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile
SMILESCCC1CCC(C#N)C(n2cccc2C#N)C1
InChIInChI=1S/C14H17N3/c1-2-11-5-6-12(9-15)14(8-11)17-7-3-4-13(17)10-16/h3-4,7,11-12,14H,2,5-6,8H2,1H3
InChIKeyLCRFIYAEQYZLOO-UHFFFAOYSA-N
XLogP3.25
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.31
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile
CID 114650892
4-ethyl-2-(4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291498
2-(1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63150575
4-ethyl-2-(2-ethylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 43291929
4-ethyl-2-(4-methylpyrazol-1-yl)cyclohexane-1-carbonitrile
CID 60872140
4-ethyl-2-(6-fluoro-2,3-dihydroindol-1-yl)cyclohexane-1-carbonitrile
CID 103495580
2-(8-azaspiro[4.5]decan-8-yl)-4-ethylcyclohexane-1-carbonitrile
CID 63160347
4-ethyl-2-(3-methoxy-4-methylpiperidin-1-yl)cyclohexane-1-carbonitrile
CID 102957789
4-ethyl-2-[3-(trifluoromethyl)piperidin-1-yl]cyclohexane-1-carbonitrile
CID 63362313
4-ethyl-2-(4-hydroxy-4-methylazepan-1-yl)cyclohexane-1-carbonitrile
CID 107404565
4-ethyl-2-[2-(hydroxymethyl)pyrrolidin-1-yl]cyclohexane-1-carbonitrile
CID 61407617
2-(benzimidazol-1-yl)-4-propylcyclohexane-1-carbonitrile
CID 43292077

Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile (CID 114650893) is 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile is CCC1CCC(C#N)C(n2cccc2C#N)C1.
What is the InChIKey of 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile?
The InChIKey is LCRFIYAEQYZLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3/c1-2-11-5-6-12(9-15)14(8-11)17-7-3-4-13(17)10-16/h3-4,7,11-12,14H,2,5-6,8H2,1H3.
What are the key properties of 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile?
1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile has a molecular weight of 227.31 g/mol, XLogP of 3.25, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-5-ethylcyclohexyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).