1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile

C13H16N4 — CID 86794661

IUPAC1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCC1CCCC(Cn2cnc(C#N)c2C#N)C1
InChIInChI=1S/C13H16N4/c1-10-3-2-4-11(5-10)8-17-9-16-12(6-14)13(17)7-15/h9-11H,2-5,8H2,1H3
InChIKeyZNUIJDIRYVISGU-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.45
Rot. Bonds2

About 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile

1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 86794661) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID86794661
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile
SMILESCC1CCCC(Cn2cnc(C#N)c2C#N)C1
InChIInChI=1S/C13H16N4/c1-10-3-2-4-11(5-10)8-17-9-16-12(6-14)13(17)7-15/h9-11H,2-5,8H2,1H3
InChIKeyZNUIJDIRYVISGU-UHFFFAOYSA-N
XLogP2.45
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.30
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile (CID 86794661) is 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile is CC1CCCC(Cn2cnc(C#N)c2C#N)C1.
What is the InChIKey of 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is ZNUIJDIRYVISGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c1-10-3-2-4-11(5-10)8-17-9-16-12(6-14)13(17)7-15/h9-11H,2-5,8H2,1H3.
What are the key properties of 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile?
1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.45, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-methylcyclohexyl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).