1,2-dimethylimidazole-4-carbonitrile

C6H7N3 — CID 12747516

IUPAC1,2-dimethylimidazole-4-carbonitrile
SMILESCc1nc(C#N)cn1C
InChIInChI=1S/C6H7N3/c1-5-8-6(3-7)4-9(5)2/h4H,1-2H3
InChIKeyDEVNETUWQSPIRE-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.60
Rot. Bonds

About 1,2-dimethylimidazole-4-carbonitrile

1,2-dimethylimidazole-4-carbonitrile (PubChem CID 12747516) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 1,2-dimethylimidazole-4-carbonitrile.

Molecular Properties

Compound Name1,2-dimethylimidazole-4-carbonitrile
PubChem CID12747516
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name1,2-dimethylimidazole-4-carbonitrile
SMILESCc1nc(C#N)cn1C
InChIInChI=1S/C6H7N3/c1-5-8-6(3-7)4-9(5)2/h4H,1-2H3
InChIKeyDEVNETUWQSPIRE-UHFFFAOYSA-N
XLogP0.60
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,2-dimethylimidazole-4-carbonitrile?
The IUPAC name of 1,2-dimethylimidazole-4-carbonitrile (CID 12747516) is 1,2-dimethylimidazole-4-carbonitrile.
What is the SMILES notation for 1,2-dimethylimidazole-4-carbonitrile?
The canonical SMILES for 1,2-dimethylimidazole-4-carbonitrile is Cc1nc(C#N)cn1C.
What is the InChIKey of 1,2-dimethylimidazole-4-carbonitrile?
The InChIKey is DEVNETUWQSPIRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-5-8-6(3-7)4-9(5)2/h4H,1-2H3.
What are the key properties of 1,2-dimethylimidazole-4-carbonitrile?
1,2-dimethylimidazole-4-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 0.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dimethylimidazole-4-carbonitrile is sourced from PubChem (CID 12747516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).