2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile

C13H16N2O — CID 72546482

IUPAC2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile
SMILESCC(=O)c1[nH]cc(C2CCCCC2)c1C#N
InChIInChI=1S/C13H16N2O/c1-9(16)13-11(7-14)12(8-15-13)10-5-3-2-4-6-10/h8,10,15H,2-6H2,1H3
InChIKeyZVZXNWURICQYPR-UHFFFAOYSA-N
MW216.28 g/mol
LogP3.14
Rot. Bonds2

About 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile

2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile (PubChem CID 72546482) has the molecular formula C13H16N2O and a molecular weight of 216.28 g/mol. Its IUPAC name is 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile
PubChem CID72546482
Molecular FormulaC13H16N2O
Molecular Weight216.28 g/mol
Exact Mass216.13
IUPAC Name2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile
SMILESCC(=O)c1[nH]cc(C2CCCCC2)c1C#N
InChIInChI=1S/C13H16N2O/c1-9(16)13-11(7-14)12(8-15-13)10-5-3-2-4-6-10/h8,10,15H,2-6H2,1H3
InChIKeyZVZXNWURICQYPR-UHFFFAOYSA-N
XLogP3.14
TPSA56.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.28
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile (CID 72546482) is 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile is CC(=O)c1[nH]cc(C2CCCCC2)c1C#N.
What is the InChIKey of 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile?
The InChIKey is ZVZXNWURICQYPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O/c1-9(16)13-11(7-14)12(8-15-13)10-5-3-2-4-6-10/h8,10,15H,2-6H2,1H3.
What are the key properties of 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile?
2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile has a molecular weight of 216.28 g/mol, XLogP of 3.14, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-4-cyclohexyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 72546482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).