3-iminocyclobutane-1-carbonitrile

C5H6N2 — CID 22889456

IUPAC3-iminocyclobutane-1-carbonitrile
SMILES[H]N=C1CC(C#N)C1
InChIInChI=1S/C5H6N2/c6-3-4-1-5(7)2-4/h4,7H,1-2H2/b7-5-
InChIKeyKQRRBMUIAYHKBG-ALCCZGGFSA-N
MW94.12 g/mol
LogP0.94
Rot. Bonds

About 3-iminocyclobutane-1-carbonitrile

3-iminocyclobutane-1-carbonitrile (PubChem CID 22889456) has the molecular formula C5H6N2 and a molecular weight of 94.12 g/mol. Its IUPAC name is 3-iminocyclobutane-1-carbonitrile.

Molecular Properties

Compound Name3-iminocyclobutane-1-carbonitrile
PubChem CID22889456
Molecular FormulaC5H6N2
Molecular Weight94.12 g/mol
Exact Mass94.05
IUPAC Name3-iminocyclobutane-1-carbonitrile
SMILES[H]N=C1CC(C#N)C1
InChIInChI=1S/C5H6N2/c6-3-4-1-5(7)2-4/h4,7H,1-2H2/b7-5-
InChIKeyKQRRBMUIAYHKBG-ALCCZGGFSA-N
XLogP0.94
TPSA47.64 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50094.12
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-iminocyclobutane-1-carbonitrile?
The IUPAC name of 3-iminocyclobutane-1-carbonitrile (CID 22889456) is 3-iminocyclobutane-1-carbonitrile.
What is the SMILES notation for 3-iminocyclobutane-1-carbonitrile?
The canonical SMILES for 3-iminocyclobutane-1-carbonitrile is [H]N=C1CC(C#N)C1.
What is the InChIKey of 3-iminocyclobutane-1-carbonitrile?
The InChIKey is KQRRBMUIAYHKBG-ALCCZGGFSA-N. The full InChI is InChI=1S/C5H6N2/c6-3-4-1-5(7)2-4/h4,7H,1-2H2/b7-5-.
What are the key properties of 3-iminocyclobutane-1-carbonitrile?
3-iminocyclobutane-1-carbonitrile has a molecular weight of 94.12 g/mol, XLogP of 0.94, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iminocyclobutane-1-carbonitrile is sourced from PubChem (CID 22889456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).