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

C7H7N3O — CID 59977785

IUPAC2-(1-acetylimidazol-4-yl)acetonitrile
SMILESCC(=O)n1cnc(CC#N)c1
InChIInChI=1S/C7H7N3O/c1-6(11)10-4-7(2-3-8)9-5-10/h4-5H,2H2,1H3
InChIKeyKTDCGWIJYLYOSF-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.61
Rot. Bonds1

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

2-(1-acetylimidazol-4-yl)acetonitrile (PubChem CID 59977785) has the molecular formula C7H7N3O and a molecular weight of 149.15 g/mol. Its IUPAC name is 2-(1-acetylimidazol-4-yl)acetonitrile.

Molecular Properties

Compound Name2-(1-acetylimidazol-4-yl)acetonitrile
PubChem CID59977785
Molecular FormulaC7H7N3O
Molecular Weight149.15 g/mol
Exact Mass149.06
IUPAC Name2-(1-acetylimidazol-4-yl)acetonitrile
SMILESCC(=O)n1cnc(CC#N)c1
InChIInChI=1S/C7H7N3O/c1-6(11)10-4-7(2-3-8)9-5-10/h4-5H,2H2,1H3
InChIKeyKTDCGWIJYLYOSF-UHFFFAOYSA-N
XLogP0.61
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(1-acetylimidazol-4-yl)acetonitrile?
The IUPAC name of 2-(1-acetylimidazol-4-yl)acetonitrile (CID 59977785) is 2-(1-acetylimidazol-4-yl)acetonitrile.
What is the SMILES notation for 2-(1-acetylimidazol-4-yl)acetonitrile?
The canonical SMILES for 2-(1-acetylimidazol-4-yl)acetonitrile is CC(=O)n1cnc(CC#N)c1.
What is the InChIKey of 2-(1-acetylimidazol-4-yl)acetonitrile?
The InChIKey is KTDCGWIJYLYOSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3O/c1-6(11)10-4-7(2-3-8)9-5-10/h4-5H,2H2,1H3.
What are the key properties of 2-(1-acetylimidazol-4-yl)acetonitrile?
2-(1-acetylimidazol-4-yl)acetonitrile has a molecular weight of 149.15 g/mol, XLogP of 0.61, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-acetylimidazol-4-yl)acetonitrile is sourced from PubChem (CID 59977785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).