2-cyclopropylideneacetonitrile

C5H5N — CID 18983445

IUPAC2-cyclopropylideneacetonitrile
SMILESN#CC=C1CC1
InChIInChI=1S/C5H5N/c6-4-3-5-1-2-5/h3H,1-2H2
InChIKeyVIGHBSDYKXTJLQ-UHFFFAOYSA-N
MW79.10 g/mol
LogP1.23
Rot. Bonds

About 2-cyclopropylideneacetonitrile

2-cyclopropylideneacetonitrile (PubChem CID 18983445) has the molecular formula C5H5N and a molecular weight of 79.10 g/mol. Its IUPAC name is 2-cyclopropylideneacetonitrile.

Molecular Properties

Compound Name2-cyclopropylideneacetonitrile
PubChem CID18983445
Molecular FormulaC5H5N
Molecular Weight79.10 g/mol
Exact Mass79.04
IUPAC Name2-cyclopropylideneacetonitrile
SMILESN#CC=C1CC1
InChIInChI=1S/C5H5N/c6-4-3-5-1-2-5/h3H,1-2H2
InChIKeyVIGHBSDYKXTJLQ-UHFFFAOYSA-N
XLogP1.23
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50079.10
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclopropylideneacetonitrile?
The IUPAC name of 2-cyclopropylideneacetonitrile (CID 18983445) is 2-cyclopropylideneacetonitrile.
What is the SMILES notation for 2-cyclopropylideneacetonitrile?
The canonical SMILES for 2-cyclopropylideneacetonitrile is N#CC=C1CC1.
What is the InChIKey of 2-cyclopropylideneacetonitrile?
The InChIKey is VIGHBSDYKXTJLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H5N/c6-4-3-5-1-2-5/h3H,1-2H2.
What are the key properties of 2-cyclopropylideneacetonitrile?
2-cyclopropylideneacetonitrile has a molecular weight of 79.10 g/mol, XLogP of 1.23, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropylideneacetonitrile is sourced from PubChem (CID 18983445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).