5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile

C12H16N2 — CID 116828199

IUPAC5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(C2CCCCC2)cc1C#N
InChIInChI=1S/C12H16N2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h7,10,14H,2-6H2,1H3
InChIKeyHTBCLWOJLDYHFN-UHFFFAOYSA-N
MW188.27 g/mol
LogP3.24
Rot. Bonds1

About 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile

5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile (PubChem CID 116828199) has the molecular formula C12H16N2 and a molecular weight of 188.27 g/mol. Its IUPAC name is 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile.

Molecular Properties

Compound Name5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile
PubChem CID116828199
Molecular FormulaC12H16N2
Molecular Weight188.27 g/mol
Exact Mass188.13
IUPAC Name5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile
SMILESCc1[nH]c(C2CCCCC2)cc1C#N
InChIInChI=1S/C12H16N2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h7,10,14H,2-6H2,1H3
InChIKeyHTBCLWOJLDYHFN-UHFFFAOYSA-N
XLogP3.24
TPSA39.58 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.27
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile?
The IUPAC name of 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile (CID 116828199) is 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile.
What is the SMILES notation for 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile?
The canonical SMILES for 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile is Cc1[nH]c(C2CCCCC2)cc1C#N.
What is the InChIKey of 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile?
The InChIKey is HTBCLWOJLDYHFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2/c1-9-11(8-13)7-12(14-9)10-5-3-2-4-6-10/h7,10,14H,2-6H2,1H3.
What are the key properties of 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile?
5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile has a molecular weight of 188.27 g/mol, XLogP of 3.24, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclohexyl-2-methyl-1H-pyrrole-3-carbonitrile is sourced from PubChem (CID 116828199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).