2-cyanoethyl(methylidyne)azanium

C4H5N2+ — CID 88754984

IUPAC2-cyanoethyl(methylidyne)azanium
SMILESC#[N+]CCC#N
InChIInChI=1S/C4H5N2/c1-6-4-2-3-5/h1H,2,4H2/q+1
InChIKeyMGBJAVPBOYIKKM-UHFFFAOYSA-N
MW81.10 g/mol
LogP0.86
Rot. Bonds1

About 2-cyanoethyl(methylidyne)azanium

2-cyanoethyl(methylidyne)azanium (PubChem CID 88754984) has the molecular formula C4H5N2+ and a molecular weight of 81.10 g/mol. Its IUPAC name is 2-cyanoethyl(methylidyne)azanium.

Molecular Properties

Compound Name2-cyanoethyl(methylidyne)azanium
PubChem CID88754984
Molecular FormulaC4H5N2+
Molecular Weight81.10 g/mol
Exact Mass81.04
IUPAC Name2-cyanoethyl(methylidyne)azanium
SMILESC#[N+]CCC#N
InChIInChI=1S/C4H5N2/c1-6-4-2-3-5/h1H,2,4H2/q+1
InChIKeyMGBJAVPBOYIKKM-UHFFFAOYSA-N
XLogP0.86
TPSA28.15 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50081.10
LogP ≤ 50.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-cyanoethyl(methylidyne)azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

henicosanedinitrile
CID 87345062
cyanophosphanium
CID 23594344
CID 13377836
CID 13377836
butanenitrile;ethane
CID 91457061
3-(2-cyanoethylamino)propanenitrile
CID 160846337
3-[2,3,4,5,6-pentakis(2-cyanoethyl)cyclohexyl]propanenitrile
CID 166999538
3-[2,3,4-tris(2-cyanoethyl)cyclobutyl]propanenitrile
CID 166999311
alumane;butanenitrile
CID 174728323
3-[difluoro(methyl)silyl]propanenitrile
CID 22079074
3-[fluoro(dimethyl)silyl]propanenitrile
CID 123866659
2-(2-isocyanoethyl)-2-prop-2-enylpentanedinitrile
CID 140732228
carbamic acid;3-cyanopropanoic acid
CID 175385883

Frequently Asked Questions

What is the IUPAC name of 2-cyanoethyl(methylidyne)azanium?
The IUPAC name of 2-cyanoethyl(methylidyne)azanium (CID 88754984) is 2-cyanoethyl(methylidyne)azanium.
What is the SMILES notation for 2-cyanoethyl(methylidyne)azanium?
The canonical SMILES for 2-cyanoethyl(methylidyne)azanium is C#[N+]CCC#N.
What is the InChIKey of 2-cyanoethyl(methylidyne)azanium?
The InChIKey is MGBJAVPBOYIKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N2/c1-6-4-2-3-5/h1H,2,4H2/q+1.
What are the key properties of 2-cyanoethyl(methylidyne)azanium?
2-cyanoethyl(methylidyne)azanium has a molecular weight of 81.10 g/mol, XLogP of 0.86, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyanoethyl(methylidyne)azanium is sourced from PubChem (CID 88754984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).