1,3-diisocyanatocyclobutane

C6H6N2O2 — CID 14598535

IUPAC1,3-diisocyanatocyclobutane
SMILESO=C=NC1CC(N=C=O)C1
InChIInChI=1S/C6H6N2O2/c9-3-7-5-1-6(2-5)8-4-10/h5-6H,1-2H2
InChIKeyMYXZTICARLPUED-UHFFFAOYSA-N
MW138.13 g/mol
LogP0.19
Rot. Bonds2

About 1,3-diisocyanatocyclobutane

1,3-diisocyanatocyclobutane (PubChem CID 14598535) has the molecular formula C6H6N2O2 and a molecular weight of 138.13 g/mol. Its IUPAC name is 1,3-diisocyanatocyclobutane.

Molecular Properties

Compound Name1,3-diisocyanatocyclobutane
PubChem CID14598535
Molecular FormulaC6H6N2O2
Molecular Weight138.13 g/mol
Exact Mass138.04
IUPAC Name1,3-diisocyanatocyclobutane
SMILESO=C=NC1CC(N=C=O)C1
InChIInChI=1S/C6H6N2O2/c9-3-7-5-1-6(2-5)8-4-10/h5-6H,1-2H2
InChIKeyMYXZTICARLPUED-UHFFFAOYSA-N
XLogP0.19
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.13
LogP ≤ 50.19
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 1,3-diisocyanatocyclobutane?
The IUPAC name of 1,3-diisocyanatocyclobutane (CID 14598535) is 1,3-diisocyanatocyclobutane.
What is the SMILES notation for 1,3-diisocyanatocyclobutane?
The canonical SMILES for 1,3-diisocyanatocyclobutane is O=C=NC1CC(N=C=O)C1.
What is the InChIKey of 1,3-diisocyanatocyclobutane?
The InChIKey is MYXZTICARLPUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6N2O2/c9-3-7-5-1-6(2-5)8-4-10/h5-6H,1-2H2.
What are the key properties of 1,3-diisocyanatocyclobutane?
1,3-diisocyanatocyclobutane has a molecular weight of 138.13 g/mol, XLogP of 0.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diisocyanatocyclobutane is sourced from PubChem (CID 14598535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).