1-hept-6-enylimidazole-4,5-dicarbonitrile

C12H14N4 — CID 107010176

IUPAC1-hept-6-enylimidazole-4,5-dicarbonitrile
SMILESC=CCCCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N4/c1-2-3-4-5-6-7-16-10-15-11(8-13)12(16)9-14/h2,10H,1,3-7H2
InChIKeyAPUVFVLLQNWTFE-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.37
Rot. Bonds6

About 1-hept-6-enylimidazole-4,5-dicarbonitrile

1-hept-6-enylimidazole-4,5-dicarbonitrile (PubChem CID 107010176) has the molecular formula C12H14N4 and a molecular weight of 214.27 g/mol. Its IUPAC name is 1-hept-6-enylimidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-hept-6-enylimidazole-4,5-dicarbonitrile
PubChem CID107010176
Molecular FormulaC12H14N4
Molecular Weight214.27 g/mol
Exact Mass214.12
IUPAC Name1-hept-6-enylimidazole-4,5-dicarbonitrile
SMILESC=CCCCCCn1cnc(C#N)c1C#N
InChIInChI=1S/C12H14N4/c1-2-3-4-5-6-7-16-10-15-11(8-13)12(16)9-14/h2,10H,1,3-7H2
InChIKeyAPUVFVLLQNWTFE-UHFFFAOYSA-N
XLogP2.37
TPSA65.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-hept-6-enylimidazole-4,5-dicarbonitrile?
The IUPAC name of 1-hept-6-enylimidazole-4,5-dicarbonitrile (CID 107010176) is 1-hept-6-enylimidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-hept-6-enylimidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-hept-6-enylimidazole-4,5-dicarbonitrile is C=CCCCCCn1cnc(C#N)c1C#N.
What is the InChIKey of 1-hept-6-enylimidazole-4,5-dicarbonitrile?
The InChIKey is APUVFVLLQNWTFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4/c1-2-3-4-5-6-7-16-10-15-11(8-13)12(16)9-14/h2,10H,1,3-7H2.
What are the key properties of 1-hept-6-enylimidazole-4,5-dicarbonitrile?
1-hept-6-enylimidazole-4,5-dicarbonitrile has a molecular weight of 214.27 g/mol, XLogP of 2.37, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hept-6-enylimidazole-4,5-dicarbonitrile is sourced from PubChem (CID 107010176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).