isocyanic acid;2-methylprop-2-enenitrile

C5H6N2O — CID 172858040

IUPACisocyanic acid;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.N=C=O
InChIInChI=1S/C4H5N.CHNO/c1-4(2)3-5;2-1-3/h1H2,2H3;2H
InChIKeyYZCBFGCULCGUDY-UHFFFAOYSA-N
MW110.12 g/mol
LogP0.99
Rot. Bonds

About isocyanic acid;2-methylprop-2-enenitrile

isocyanic acid;2-methylprop-2-enenitrile (PubChem CID 172858040) has the molecular formula C5H6N2O and a molecular weight of 110.12 g/mol. Its IUPAC name is isocyanic acid;2-methylprop-2-enenitrile.

Molecular Properties

Compound Nameisocyanic acid;2-methylprop-2-enenitrile
PubChem CID172858040
Molecular FormulaC5H6N2O
Molecular Weight110.12 g/mol
Exact Mass110.05
IUPAC Nameisocyanic acid;2-methylprop-2-enenitrile
SMILESC=C(C)C#N.N=C=O
InChIInChI=1S/C4H5N.CHNO/c1-4(2)3-5;2-1-3/h1H2,2H3;2H
InChIKeyYZCBFGCULCGUDY-UHFFFAOYSA-N
XLogP0.99
TPSA64.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500110.12
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze isocyanic acid;2-methylprop-2-enenitrile 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

formonitrile;2-methylprop-2-enenitrile
CID 174326031
dichlororuthenium;tetrakis(2-methylprop-2-enenitrile)
CID 22748588
isocyanic acid;prop-1-en-2-yloxysilane
CID 174904622
ethane;isocyanic acid;trihydrate
CID 174647363
isocyanic acid;hydrate
CID 19755102
buta-1,3-diene;2-methylprop-2-enenitrile;prop-2-enoic acid
CID 157263560
buta-1,3-diene;2-methylbuta-1,3-diene;2-methylprop-2-enenitrile
CID 174444514
isocyanic acid;methanol;silane
CID 173152915
2-chloroprop-1-ene;2-methylprop-2-enenitrile;prop-2-enenitrile
CID 174816161
acetic acid;carbonocyanidic acid
CID 87059640
acetic acid;carbonocyanidic acid;hydrate
CID 173278847
(Z)-2,3-bis(prop-1-en-2-yl)but-2-enedinitrile
CID 145301363

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;2-methylprop-2-enenitrile?
The IUPAC name of isocyanic acid;2-methylprop-2-enenitrile (CID 172858040) is isocyanic acid;2-methylprop-2-enenitrile.
What is the SMILES notation for isocyanic acid;2-methylprop-2-enenitrile?
The canonical SMILES for isocyanic acid;2-methylprop-2-enenitrile is C=C(C)C#N.N=C=O.
What is the InChIKey of isocyanic acid;2-methylprop-2-enenitrile?
The InChIKey is YZCBFGCULCGUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5N.CHNO/c1-4(2)3-5;2-1-3/h1H2,2H3;2H.
What are the key properties of isocyanic acid;2-methylprop-2-enenitrile?
isocyanic acid;2-methylprop-2-enenitrile has a molecular weight of 110.12 g/mol, XLogP of 0.99, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;2-methylprop-2-enenitrile is sourced from PubChem (CID 172858040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).