4,5-dimethyl-1H-imidazole-2-carbonitrile

C6H7N3 — CID 19427257

IUPAC4,5-dimethyl-1H-imidazole-2-carbonitrile
SMILESCc1nc(C#N)[nH]c1C
InChIInChI=1S/C6H7N3/c1-4-5(2)9-6(3-7)8-4/h1-2H3,(H,8,9)
InChIKeyVEJJTIVGAPRBKJ-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.90
Rot. Bonds

About 4,5-dimethyl-1H-imidazole-2-carbonitrile

4,5-dimethyl-1H-imidazole-2-carbonitrile (PubChem CID 19427257) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 4,5-dimethyl-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name4,5-dimethyl-1H-imidazole-2-carbonitrile
PubChem CID19427257
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name4,5-dimethyl-1H-imidazole-2-carbonitrile
SMILESCc1nc(C#N)[nH]c1C
InChIInChI=1S/C6H7N3/c1-4-5(2)9-6(3-7)8-4/h1-2H3,(H,8,9)
InChIKeyVEJJTIVGAPRBKJ-UHFFFAOYSA-N
XLogP0.90
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-1H-imidazole-2-carbonitrile?
The IUPAC name of 4,5-dimethyl-1H-imidazole-2-carbonitrile (CID 19427257) is 4,5-dimethyl-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 4,5-dimethyl-1H-imidazole-2-carbonitrile?
The canonical SMILES for 4,5-dimethyl-1H-imidazole-2-carbonitrile is Cc1nc(C#N)[nH]c1C.
What is the InChIKey of 4,5-dimethyl-1H-imidazole-2-carbonitrile?
The InChIKey is VEJJTIVGAPRBKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-4-5(2)9-6(3-7)8-4/h1-2H3,(H,8,9).
What are the key properties of 4,5-dimethyl-1H-imidazole-2-carbonitrile?
4,5-dimethyl-1H-imidazole-2-carbonitrile has a molecular weight of 121.14 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 19427257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).