2-(3-methylimidazol-3-ium-1-yl)propanenitrile

C7H10N3+ — CID 62705906

IUPAC2-(3-methylimidazol-3-ium-1-yl)propanenitrile
SMILESCC(C#N)n1cc[n+](C)c1
InChIInChI=1S/C7H10N3/c1-7(5-8)10-4-3-9(2)6-10/h3-4,6-7H,1-2H3/q+1
InChIKeyGAJZUGBMKQTLEM-UHFFFAOYSA-N
MW136.18 g/mol
LogP0.40
Rot. Bonds1

About 2-(3-methylimidazol-3-ium-1-yl)propanenitrile

2-(3-methylimidazol-3-ium-1-yl)propanenitrile (PubChem CID 62705906) has the molecular formula C7H10N3+ and a molecular weight of 136.18 g/mol. Its IUPAC name is 2-(3-methylimidazol-3-ium-1-yl)propanenitrile.

Molecular Properties

Compound Name2-(3-methylimidazol-3-ium-1-yl)propanenitrile
PubChem CID62705906
Molecular FormulaC7H10N3+
Molecular Weight136.18 g/mol
Exact Mass136.09
IUPAC Name2-(3-methylimidazol-3-ium-1-yl)propanenitrile
SMILESCC(C#N)n1cc[n+](C)c1
InChIInChI=1S/C7H10N3/c1-7(5-8)10-4-3-9(2)6-10/h3-4,6-7H,1-2H3/q+1
InChIKeyGAJZUGBMKQTLEM-UHFFFAOYSA-N
XLogP0.40
TPSA32.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.18
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The IUPAC name of 2-(3-methylimidazol-3-ium-1-yl)propanenitrile (CID 62705906) is 2-(3-methylimidazol-3-ium-1-yl)propanenitrile.
What is the SMILES notation for 2-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The canonical SMILES for 2-(3-methylimidazol-3-ium-1-yl)propanenitrile is CC(C#N)n1cc[n+](C)c1.
What is the InChIKey of 2-(3-methylimidazol-3-ium-1-yl)propanenitrile?
The InChIKey is GAJZUGBMKQTLEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N3/c1-7(5-8)10-4-3-9(2)6-10/h3-4,6-7H,1-2H3/q+1.
What are the key properties of 2-(3-methylimidazol-3-ium-1-yl)propanenitrile?
2-(3-methylimidazol-3-ium-1-yl)propanenitrile has a molecular weight of 136.18 g/mol, XLogP of 0.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylimidazol-3-ium-1-yl)propanenitrile is sourced from PubChem (CID 62705906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).