isocyanic acid;oxolane

C5H9NO2 — CID 172680140

IUPACisocyanic acid;oxolane
SMILESC1CCOC1.N=C=O
InChIInChI=1S/C4H8O.CHNO/c1-2-4-5-3-1;2-1-3/h1-4H2;2H
InChIKeyAGYNKBBVKVDRKL-UHFFFAOYSA-N
MW115.13 g/mol
LogP0.70
Rot. Bonds

About isocyanic acid;oxolane

isocyanic acid;oxolane (PubChem CID 172680140) has the molecular formula C5H9NO2 and a molecular weight of 115.13 g/mol. Its IUPAC name is isocyanic acid;oxolane.

Molecular Properties

Compound Nameisocyanic acid;oxolane
PubChem CID172680140
Molecular FormulaC5H9NO2
Molecular Weight115.13 g/mol
Exact Mass115.06
IUPAC Nameisocyanic acid;oxolane
SMILESC1CCOC1.N=C=O
InChIInChI=1S/C4H8O.CHNO/c1-2-4-5-3-1;2-1-3/h1-4H2;2H
InChIKeyAGYNKBBVKVDRKL-UHFFFAOYSA-N
XLogP0.70
TPSA50.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.13
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze isocyanic acid;oxolane 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

isocyanic acid;oxirane
CID 87411148
1,6,11,16,21,26,31-heptaoxacyclopentatriacontane
CID 15446455
1,6,11,16,21,26,31,36,41,46-decaoxacyclopentacontane
CID 15446458
formaldehyde;oxolane
CID 174849713
manganese;oxolane
CID 70504486
1,5,10,14-tetraoxacyclooctadecane
CID 57048709
oxane;oxepane;oxocane;oxolane
CID 159745968
cycloheptane;oxolane
CID 23033083
cyclopropane;isocyanic acid
CID 88635967
oxacycloheptadecane
CID 22011753
oxolane;titanium
CID 160710512
cyclohexane;oxane
CID 20574508

Frequently Asked Questions

What is the IUPAC name of isocyanic acid;oxolane?
The IUPAC name of isocyanic acid;oxolane (CID 172680140) is isocyanic acid;oxolane.
What is the SMILES notation for isocyanic acid;oxolane?
The canonical SMILES for isocyanic acid;oxolane is C1CCOC1.N=C=O.
What is the InChIKey of isocyanic acid;oxolane?
The InChIKey is AGYNKBBVKVDRKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O.CHNO/c1-2-4-5-3-1;2-1-3/h1-4H2;2H.
What are the key properties of isocyanic acid;oxolane?
isocyanic acid;oxolane has a molecular weight of 115.13 g/mol, XLogP of 0.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for isocyanic acid;oxolane is sourced from PubChem (CID 172680140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).