1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile

C13H16N4 — CID 86794640

IUPAC1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2CCCCCC2)c1C#N
InChIInChI=1S/C13H16N4/c14-7-12-13(8-15)17(10-16-12)9-11-5-3-1-2-4-6-11/h10-11H,1-6,9H2
InChIKeyUMHBMQLOUNKOSB-UHFFFAOYSA-N
MW228.30 g/mol
LogP2.60
Rot. Bonds2

About 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile

1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile (PubChem CID 86794640) has the molecular formula C13H16N4 and a molecular weight of 228.30 g/mol. Its IUPAC name is 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile
PubChem CID86794640
Molecular FormulaC13H16N4
Molecular Weight228.30 g/mol
Exact Mass228.14
IUPAC Name1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2CCCCCC2)c1C#N
InChIInChI=1S/C13H16N4/c14-7-12-13(8-15)17(10-16-12)9-11-5-3-1-2-4-6-11/h10-11H,1-6,9H2
InChIKeyUMHBMQLOUNKOSB-UHFFFAOYSA-N
XLogP2.60
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 ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile (CID 86794640) is 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC2CCCCCC2)c1C#N.
What is the InChIKey of 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile?
The InChIKey is UMHBMQLOUNKOSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N4/c14-7-12-13(8-15)17(10-16-12)9-11-5-3-1-2-4-6-11/h10-11H,1-6,9H2.
What are the key properties of 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile?
1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile has a molecular weight of 228.30 g/mol, XLogP of 2.60, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cycloheptylmethyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 86794640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).