2-(1-methylimidazol-4-yl)acetonitrile

C6H7N3 — CID 19417752

IUPAC2-(1-methylimidazol-4-yl)acetonitrile
SMILESCn1cnc(CC#N)c1
InChIInChI=1S/C6H7N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2H2,1H3
InChIKeyAKRPAXQMAVWPSU-UHFFFAOYSA-N
MW121.14 g/mol
LogP0.49
Rot. Bonds1

About 2-(1-methylimidazol-4-yl)acetonitrile

2-(1-methylimidazol-4-yl)acetonitrile (PubChem CID 19417752) has the molecular formula C6H7N3 and a molecular weight of 121.14 g/mol. Its IUPAC name is 2-(1-methylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-methylimidazol-4-yl)acetonitrile
PubChem CID19417752
Molecular FormulaC6H7N3
Molecular Weight121.14 g/mol
Exact Mass121.06
IUPAC Name2-(1-methylimidazol-4-yl)acetonitrile
SMILESCn1cnc(CC#N)c1
InChIInChI=1S/C6H7N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2H2,1H3
InChIKeyAKRPAXQMAVWPSU-UHFFFAOYSA-N
XLogP0.49
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500121.14
LogP ≤ 50.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(1-methylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(1-methylimidazol-4-yl)acetonitrile (CID 19417752) is 2-(1-methylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-methylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(1-methylimidazol-4-yl)acetonitrile is Cn1cnc(CC#N)c1.
What is the InChIKey of 2-(1-methylimidazol-4-yl)acetonitrile?
The InChIKey is AKRPAXQMAVWPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N3/c1-9-4-6(2-3-7)8-5-9/h4-5H,2H2,1H3.
What are the key properties of 2-(1-methylimidazol-4-yl)acetonitrile?
2-(1-methylimidazol-4-yl)acetonitrile has a molecular weight of 121.14 g/mol, XLogP of 0.49, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 19417752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).