2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile

C8H7N5 — CID 135708785

IUPAC2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile
SMILESCn1cc(C#N)nc1-c1ncc[nH]1
InChIInChI=1S/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)
InChIKeyVSQGZQQACMAMOX-UHFFFAOYSA-N
MW173.18 g/mol
LogP0.68
Rot. Bonds1

About 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile

2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile (PubChem CID 135708785) has the molecular formula C8H7N5 and a molecular weight of 173.18 g/mol. Its IUPAC name is 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile.

Molecular Properties

Compound Name2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile
PubChem CID135708785
Molecular FormulaC8H7N5
Molecular Weight173.18 g/mol
Exact Mass173.07
IUPAC Name2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile
SMILESCn1cc(C#N)nc1-c1ncc[nH]1
InChIInChI=1S/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11)
InChIKeyVSQGZQQACMAMOX-UHFFFAOYSA-N
XLogP0.68
TPSA70.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.18
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile?
The IUPAC name of 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile (CID 135708785) is 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile.
What is the SMILES notation for 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile?
The canonical SMILES for 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile is Cn1cc(C#N)nc1-c1ncc[nH]1.
What is the InChIKey of 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile?
The InChIKey is VSQGZQQACMAMOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5/c1-13-5-6(4-9)12-8(13)7-10-2-3-11-7/h2-3,5H,1H3,(H,10,11).
What are the key properties of 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile?
2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile has a molecular weight of 173.18 g/mol, XLogP of 0.68, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-imidazol-2-yl)-1-methylimidazole-4-carbonitrile is sourced from PubChem (CID 135708785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).