3-isocyanatooxolane-3-carbonitrile

C6H6N2O2 — CID 82885221

IUPAC3-isocyanatooxolane-3-carbonitrile
SMILESN#CC1(N=C=O)CCOC1
InChIInChI=1S/C6H6N2O2/c7-3-6(8-5-9)1-2-10-4-6/h1-2,4H2
InChIKeyHDTKJZGKLQOWFB-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.00
Rot. Bonds1

About 3-isocyanatooxolane-3-carbonitrile

3-isocyanatooxolane-3-carbonitrile (PubChem CID 82885221) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 3-isocyanatooxolane-3-carbonitrile.

Molecular Properties

Compound Name3-isocyanatooxolane-3-carbonitrile
PubChem CID82885221
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name3-isocyanatooxolane-3-carbonitrile
SMILESN#CC1(N=C=O)CCOC1
InChIInChI=1S/C6H6N2O2/c7-3-6(8-5-9)1-2-10-4-6/h1-2,4H2
InChIKeyHDTKJZGKLQOWFB-UHFFFAOYSA-N
XLogP0.00
TPSA62.45 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-isocyanatooxolane-3-carbonitrile?
The IUPAC name of 3-isocyanatooxolane-3-carbonitrile (CID 82885221) is 3-isocyanatooxolane-3-carbonitrile.
What is the SMILES notation for 3-isocyanatooxolane-3-carbonitrile?
The canonical SMILES for 3-isocyanatooxolane-3-carbonitrile is N#CC1(N=C=O)CCOC1.
What is the InChIKey of 3-isocyanatooxolane-3-carbonitrile?
The InChIKey is HDTKJZGKLQOWFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c7-3-6(8-5-9)1-2-10-4-6/h1-2,4H2.
What are the key properties of 3-isocyanatooxolane-3-carbonitrile?
3-isocyanatooxolane-3-carbonitrile has a molecular weight of 138.13 g/mol, XLogP of 0.00, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanatooxolane-3-carbonitrile is sourced from PubChem (CID 82885221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).