1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile

C13H15BrN4 — CID 112595066

IUPAC1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2(CBr)CCCCC2)c1C#N
InChIInChI=1S/C13H15BrN4/c14-8-13(4-2-1-3-5-13)9-18-10-17-11(6-15)12(18)7-16/h10H,1-5,8-9H2
InChIKeyVXASIZUSVGQQOQ-UHFFFAOYSA-N
MW307.19 g/mol
LogP2.97
Rot. Bonds3

About 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile

1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile (PubChem CID 112595066) has the molecular formula C13H15BrN4 and a molecular weight of 307.19 g/mol. Its IUPAC name is 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile
PubChem CID112595066
Molecular FormulaC13H15BrN4
Molecular Weight307.19 g/mol
Exact Mass306.05
IUPAC Name1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(CC2(CBr)CCCCC2)c1C#N
InChIInChI=1S/C13H15BrN4/c14-8-13(4-2-1-3-5-13)9-18-10-17-11(6-15)12(18)7-16/h10H,1-5,8-9H2
InChIKeyVXASIZUSVGQQOQ-UHFFFAOYSA-N
XLogP2.97
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.19
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile (CID 112595066) is 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(CC2(CBr)CCCCC2)c1C#N.
What is the InChIKey of 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is VXASIZUSVGQQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4/c14-8-13(4-2-1-3-5-13)9-18-10-17-11(6-15)12(18)7-16/h10H,1-5,8-9H2.
What are the key properties of 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile?
1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 307.19 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(bromomethyl)cyclohexyl]methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).