5-methyl-1H-imidazole-2-carbonitrile

C5H5N3 — CID 571736

IUPAC5-methyl-1H-imidazole-2-carbonitrile
SMILESCc1cnc(C#N)[nH]1
InChIInChI=1S/C5H5N3/c1-4-3-7-5(2-6)8-4/h3H,1H3,(H,7,8)
InChIKeySMSBRGXJBHXFMW-UHFFFAOYSA-N
MW107.12 g/mol
LogP0.59
Rot. Bonds

About 5-methyl-1H-imidazole-2-carbonitrile

5-methyl-1H-imidazole-2-carbonitrile (PubChem CID 571736) has the molecular formula C5H5N3 and a molecular weight of 107.12 g/mol. Its IUPAC name is 5-methyl-1H-imidazole-2-carbonitrile.

Molecular Properties

Compound Name5-methyl-1H-imidazole-2-carbonitrile
PubChem CID571736
Molecular FormulaC5H5N3
Molecular Weight107.12 g/mol
Exact Mass107.05
IUPAC Name5-methyl-1H-imidazole-2-carbonitrile
SMILESCc1cnc(C#N)[nH]1
InChIInChI=1S/C5H5N3/c1-4-3-7-5(2-6)8-4/h3H,1H3,(H,7,8)
InChIKeySMSBRGXJBHXFMW-UHFFFAOYSA-N
XLogP0.59
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500107.12
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-1H-imidazole-2-carbonitrile?
The IUPAC name of 5-methyl-1H-imidazole-2-carbonitrile (CID 571736) is 5-methyl-1H-imidazole-2-carbonitrile.
What is the SMILES notation for 5-methyl-1H-imidazole-2-carbonitrile?
The canonical SMILES for 5-methyl-1H-imidazole-2-carbonitrile is Cc1cnc(C#N)[nH]1.
What is the InChIKey of 5-methyl-1H-imidazole-2-carbonitrile?
The InChIKey is SMSBRGXJBHXFMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N3/c1-4-3-7-5(2-6)8-4/h3H,1H3,(H,7,8).
What are the key properties of 5-methyl-1H-imidazole-2-carbonitrile?
5-methyl-1H-imidazole-2-carbonitrile has a molecular weight of 107.12 g/mol, XLogP of 0.59, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-1H-imidazole-2-carbonitrile is sourced from PubChem (CID 571736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).