acetonitrile cyanide

C3H3N2- — CID 157379354

IUPACacetonitrile cyanide
SMILESCC#N.[C-]#N
InChIInChI=1S/C2H3N.CN/c1-2-3;1-2/h1H3;/q;-1
InChIKeyBKRPFTYHTOCYHT-UHFFFAOYSA-N
MW67.07 g/mol
LogP0.63
Rot. Bonds

About acetonitrile cyanide

acetonitrile cyanide (PubChem CID 157379354) has the molecular formula C3H3N2- and a molecular weight of 67.07 g/mol. Its IUPAC name is acetonitrile cyanide.

Molecular Properties

Compound Nameacetonitrile cyanide
PubChem CID157379354
Molecular FormulaC3H3N2-
Molecular Weight67.07 g/mol
Exact Mass67.03
IUPAC Nameacetonitrile cyanide
SMILESCC#N.[C-]#N
InChIInChI=1S/C2H3N.CN/c1-2-3;1-2/h1H3;/q;-1
InChIKeyBKRPFTYHTOCYHT-UHFFFAOYSA-N
XLogP0.63
TPSA47.58 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50067.07
LogP ≤ 50.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetonitrile cyanide?
The IUPAC name of acetonitrile cyanide (CID 157379354) is acetonitrile cyanide.
What is the SMILES notation for acetonitrile cyanide?
The canonical SMILES for acetonitrile cyanide is CC#N.[C-]#N.
What is the InChIKey of acetonitrile cyanide?
The InChIKey is BKRPFTYHTOCYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H3N.CN/c1-2-3;1-2/h1H3;/q;-1.
What are the key properties of acetonitrile cyanide?
acetonitrile cyanide has a molecular weight of 67.07 g/mol, XLogP of 0.63, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile cyanide is sourced from PubChem (CID 157379354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).