2-ethyl-3-methyl-2H-imidazole-1-carbonitrile

C7H11N3 — CID 174637667

IUPAC2-ethyl-3-methyl-2H-imidazole-1-carbonitrile
SMILESCCC1N(C)C=CN1C#N
InChIInChI=1S/C7H11N3/c1-3-7-9(2)4-5-10(7)6-8/h4-5,7H,3H2,1-2H3
InChIKeyOVPWNDHAWDTPCP-UHFFFAOYSA-N
MW137.19 g/mol
LogP0.92
Rot. Bonds1

About 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile

2-ethyl-3-methyl-2H-imidazole-1-carbonitrile (PubChem CID 174637667) has the molecular formula C7H11N3 and a molecular weight of 137.19 g/mol. Its IUPAC name is 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile.

Molecular Properties

Compound Name2-ethyl-3-methyl-2H-imidazole-1-carbonitrile
PubChem CID174637667
Molecular FormulaC7H11N3
Molecular Weight137.19 g/mol
Exact Mass137.10
IUPAC Name2-ethyl-3-methyl-2H-imidazole-1-carbonitrile
SMILESCCC1N(C)C=CN1C#N
InChIInChI=1S/C7H11N3/c1-3-7-9(2)4-5-10(7)6-8/h4-5,7H,3H2,1-2H3
InChIKeyOVPWNDHAWDTPCP-UHFFFAOYSA-N
XLogP0.92
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500137.19
LogP ≤ 50.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile?
The IUPAC name of 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile (CID 174637667) is 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile.
What is the SMILES notation for 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile?
The canonical SMILES for 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile is CCC1N(C)C=CN1C#N.
What is the InChIKey of 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile?
The InChIKey is OVPWNDHAWDTPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11N3/c1-3-7-9(2)4-5-10(7)6-8/h4-5,7H,3H2,1-2H3.
What are the key properties of 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile?
2-ethyl-3-methyl-2H-imidazole-1-carbonitrile has a molecular weight of 137.19 g/mol, XLogP of 0.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-methyl-2H-imidazole-1-carbonitrile is sourced from PubChem (CID 174637667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).