aziridine;isocyanic acid

C3H6N2O — CID 172685690

IUPACaziridine;isocyanic acid
SMILESC1CN1.N=C=O
InChIInChI=1S/C2H5N.CHNO/c1-2-3-1;2-1-3/h3H,1-2H2;2H
InChIKeyAZTTYKSNKVFVIW-UHFFFAOYSA-N
MW86.09 g/mol
LogP-0.51
Rot. Bonds

About aziridine;isocyanic acid

aziridine;isocyanic acid (PubChem CID 172685690) has the molecular formula C3H6N2O and a molecular weight of 86.09 g/mol. Its IUPAC name is aziridine;isocyanic acid.

Molecular Properties

Compound Nameaziridine;isocyanic acid
PubChem CID172685690
Molecular FormulaC3H6N2O
Molecular Weight86.09 g/mol
Exact Mass86.05
IUPAC Nameaziridine;isocyanic acid
SMILESC1CN1.N=C=O
InChIInChI=1S/C2H5N.CHNO/c1-2-3-1;2-1-3/h3H,1-2H2;2H
InChIKeyAZTTYKSNKVFVIW-UHFFFAOYSA-N
XLogP-0.51
TPSA62.86 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50086.09
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze aziridine;isocyanic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of aziridine;isocyanic acid?
The IUPAC name of aziridine;isocyanic acid (CID 172685690) is aziridine;isocyanic acid.
What is the SMILES notation for aziridine;isocyanic acid?
The canonical SMILES for aziridine;isocyanic acid is C1CN1.N=C=O.
What is the InChIKey of aziridine;isocyanic acid?
The InChIKey is AZTTYKSNKVFVIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H5N.CHNO/c1-2-3-1;2-1-3/h3H,1-2H2;2H.
What are the key properties of aziridine;isocyanic acid?
aziridine;isocyanic acid has a molecular weight of 86.09 g/mol, XLogP of -0.51, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aziridine;isocyanic acid is sourced from PubChem (CID 172685690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).