ethane;isocyanic acid

C5H9N3O3 — CID 172787703

IUPACethane;isocyanic acid
SMILESCC.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H6.3CHNO/c1-2;3*2-1-3/h1-2H3;3*2H
InChIKeyPCYHIVMEYKSVOT-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.73
Rot. Bonds

About ethane;isocyanic acid

ethane;isocyanic acid (PubChem CID 172787703) has the molecular formula C5H9N3O3 and a molecular weight of 159.14 g/mol. Its IUPAC name is ethane;isocyanic acid.

Molecular Properties

Compound Nameethane;isocyanic acid
PubChem CID172787703
Molecular FormulaC5H9N3O3
Molecular Weight159.14 g/mol
Exact Mass159.06
IUPAC Nameethane;isocyanic acid
SMILESCC.N=C=O.N=C=O.N=C=O
InChIInChI=1S/C2H6.3CHNO/c1-2;3*2-1-3/h1-2H3;3*2H
InChIKeyPCYHIVMEYKSVOT-UHFFFAOYSA-N
XLogP0.73
TPSA122.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;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 ethane;isocyanic acid?
The IUPAC name of ethane;isocyanic acid (CID 172787703) is ethane;isocyanic acid.
What is the SMILES notation for ethane;isocyanic acid?
The canonical SMILES for ethane;isocyanic acid is CC.N=C=O.N=C=O.N=C=O.
What is the InChIKey of ethane;isocyanic acid?
The InChIKey is PCYHIVMEYKSVOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H6.3CHNO/c1-2;3*2-1-3/h1-2H3;3*2H.
What are the key properties of ethane;isocyanic acid?
ethane;isocyanic acid has a molecular weight of 159.14 g/mol, XLogP of 0.73, 0 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;isocyanic acid is sourced from PubChem (CID 172787703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).