4,5-dihydroimidazole-1-carbonitrile

C4H5N3 — CID 19933486

IUPAC4,5-dihydroimidazole-1-carbonitrile
SMILESN#CN1C=NCC1
InChIInChI=1S/C4H5N3/c5-3-7-2-1-6-4-7/h4H,1-2H2
InChIKeyVJEYONJFWLWFLV-UHFFFAOYSA-N
MW95.10 g/mol
LogP-0.19
Rot. Bonds

About 4,5-dihydroimidazole-1-carbonitrile

4,5-dihydroimidazole-1-carbonitrile (PubChem CID 19933486) has the molecular formula C4H5N3 and a molecular weight of 95.10 g/mol. Its IUPAC name is 4,5-dihydroimidazole-1-carbonitrile.

Molecular Properties

Compound Name4,5-dihydroimidazole-1-carbonitrile
PubChem CID19933486
Molecular FormulaC4H5N3
Molecular Weight95.10 g/mol
Exact Mass95.05
IUPAC Name4,5-dihydroimidazole-1-carbonitrile
SMILESN#CN1C=NCC1
InChIInChI=1S/C4H5N3/c5-3-7-2-1-6-4-7/h4H,1-2H2
InChIKeyVJEYONJFWLWFLV-UHFFFAOYSA-N
XLogP-0.19
TPSA39.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50095.10
LogP ≤ 5-0.19
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 4,5-dihydroimidazole-1-carbonitrile?
The IUPAC name of 4,5-dihydroimidazole-1-carbonitrile (CID 19933486) is 4,5-dihydroimidazole-1-carbonitrile.
What is the SMILES notation for 4,5-dihydroimidazole-1-carbonitrile?
The canonical SMILES for 4,5-dihydroimidazole-1-carbonitrile is N#CN1C=NCC1.
What is the InChIKey of 4,5-dihydroimidazole-1-carbonitrile?
The InChIKey is VJEYONJFWLWFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N3/c5-3-7-2-1-6-4-7/h4H,1-2H2.
What are the key properties of 4,5-dihydroimidazole-1-carbonitrile?
4,5-dihydroimidazole-1-carbonitrile has a molecular weight of 95.10 g/mol, XLogP of -0.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroimidazole-1-carbonitrile is sourced from PubChem (CID 19933486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).