azane isocyanate

CH3N2O- — CID 22114493

IUPACazane isocyanate
SMILESN.[N-]=C=O
InChIInChI=1S/CNO.H3N/c2-1-3;/h;1H3/q-1;
InChIKeyBWAFDLKQFVKWHB-UHFFFAOYSA-N
MW59.05 g/mol
LogP0.05
Rot. Bonds

About azane isocyanate

azane isocyanate (PubChem CID 22114493) has the molecular formula CH3N2O- and a molecular weight of 59.05 g/mol. Its IUPAC name is azane isocyanate.

Molecular Properties

Compound Nameazane isocyanate
PubChem CID22114493
Molecular FormulaCH3N2O-
Molecular Weight59.05 g/mol
Exact Mass59.03
IUPAC Nameazane isocyanate
SMILESN.[N-]=C=O
InChIInChI=1S/CNO.H3N/c2-1-3;/h;1H3/q-1;
InChIKeyBWAFDLKQFVKWHB-UHFFFAOYSA-N
XLogP0.05
TPSA74.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms4
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50059.05
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze azane isocyanate 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

CID 18764448
CID 18764448
CID 159379523
CID 159379523
dicesium diisocyanate
CID 158783329
zirconium(4+) tetraisocyanate
CID 161118534
sulfane isocyanate
CID 23503952
ruthenium(1+) isocyanate
CID 150299846
cerium(3+) triisocyanate
CID 141389401
sodium;dichloride;isocyanate
CID 18324615
iron(2+);nickel(2+);tetraisocyanate
CID 175341368
methane;phosphane;diisocyanate
CID 21425418
chromium(3+);iron(2+);pentaisocyanate
CID 175385630
hydrazine diisocyanate
CID 21493304

Frequently Asked Questions

What is the IUPAC name of azane isocyanate?
The IUPAC name of azane isocyanate (CID 22114493) is azane isocyanate.
What is the SMILES notation for azane isocyanate?
The canonical SMILES for azane isocyanate is N.[N-]=C=O.
What is the InChIKey of azane isocyanate?
The InChIKey is BWAFDLKQFVKWHB-UHFFFAOYSA-N. The full InChI is InChI=1S/CNO.H3N/c2-1-3;/h;1H3/q-1;.
What are the key properties of azane isocyanate?
azane isocyanate has a molecular weight of 59.05 g/mol, XLogP of 0.05, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azane isocyanate is sourced from PubChem (CID 22114493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).