2-(4,5-dihydroimidazol-1-yl)acetonitrile

C5H7N3 — CID 123885331

IUPAC2-(4,5-dihydroimidazol-1-yl)acetonitrile
SMILESN#CCN1C=NCC1
InChIInChI=1S/C5H7N3/c6-1-3-8-4-2-7-5-8/h5H,2-4H2
InChIKeyXBZWSHUUHZWAJW-UHFFFAOYSA-N
MW109.13 g/mol
LogP-0.15
Rot. Bonds1

About 2-(4,5-dihydroimidazol-1-yl)acetonitrile

2-(4,5-dihydroimidazol-1-yl)acetonitrile (PubChem CID 123885331) has the molecular formula C5H7N3 and a molecular weight of 109.13 g/mol. Its IUPAC name is 2-(4,5-dihydroimidazol-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(4,5-dihydroimidazol-1-yl)acetonitrile
PubChem CID123885331
Molecular FormulaC5H7N3
Molecular Weight109.13 g/mol
Exact Mass109.06
IUPAC Name2-(4,5-dihydroimidazol-1-yl)acetonitrile
SMILESN#CCN1C=NCC1
InChIInChI=1S/C5H7N3/c6-1-3-8-4-2-7-5-8/h5H,2-4H2
InChIKeyXBZWSHUUHZWAJW-UHFFFAOYSA-N
XLogP-0.15
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500109.13
LogP ≤ 5-0.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dihydroimidazol-1-yl)acetonitrile?
The IUPAC name of 2-(4,5-dihydroimidazol-1-yl)acetonitrile (CID 123885331) is 2-(4,5-dihydroimidazol-1-yl)acetonitrile.
What is the SMILES notation for 2-(4,5-dihydroimidazol-1-yl)acetonitrile?
The canonical SMILES for 2-(4,5-dihydroimidazol-1-yl)acetonitrile is N#CCN1C=NCC1.
What is the InChIKey of 2-(4,5-dihydroimidazol-1-yl)acetonitrile?
The InChIKey is XBZWSHUUHZWAJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7N3/c6-1-3-8-4-2-7-5-8/h5H,2-4H2.
What are the key properties of 2-(4,5-dihydroimidazol-1-yl)acetonitrile?
2-(4,5-dihydroimidazol-1-yl)acetonitrile has a molecular weight of 109.13 g/mol, XLogP of -0.15, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dihydroimidazol-1-yl)acetonitrile is sourced from PubChem (CID 123885331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).