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

C13H15N3 — CID 114650892

IUPAC1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile
SMILESCC1CCC(C#N)C(n2cccc2C#N)C1
InChIInChI=1S/C13H15N3/c1-10-4-5-11(8-14)13(7-10)16-6-2-3-12(16)9-15/h2-3,6,10-11,13H,4-5,7H2,1H3
InChIKeyPKGNSICSEDKUDR-UHFFFAOYSA-N
MW213.28 g/mol
LogP2.86
Rot. Bonds1

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

1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile (PubChem CID 114650892) has the molecular formula C13H15N3 and a molecular weight of 213.28 g/mol. Its IUPAC name is 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile.

Molecular Properties

Compound Name1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile
PubChem CID114650892
Molecular FormulaC13H15N3
Molecular Weight213.28 g/mol
Exact Mass213.13
IUPAC Name1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile
SMILESCC1CCC(C#N)C(n2cccc2C#N)C1
InChIInChI=1S/C13H15N3/c1-10-4-5-11(8-14)13(7-10)16-6-2-3-12(16)9-15/h2-3,6,10-11,13H,4-5,7H2,1H3
InChIKeyPKGNSICSEDKUDR-UHFFFAOYSA-N
XLogP2.86
TPSA52.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.28
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile?
The IUPAC name of 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile (CID 114650892) is 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile.
What is the SMILES notation for 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile?
The canonical SMILES for 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile is CC1CCC(C#N)C(n2cccc2C#N)C1.
What is the InChIKey of 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile?
The InChIKey is PKGNSICSEDKUDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3/c1-10-4-5-11(8-14)13(7-10)16-6-2-3-12(16)9-15/h2-3,6,10-11,13H,4-5,7H2,1H3.
What are the key properties of 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile?
1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile has a molecular weight of 213.28 g/mol, XLogP of 2.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-cyano-5-methylcyclohexyl)pyrrole-2-carbonitrile is sourced from PubChem (CID 114650892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).