2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene

C16H10N2O2 — CID 87499024

IUPAC2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESO=C=Nc1ccccc1-c1ccc2c(c1N=C=O)CC2
InChIInChI=1S/C16H10N2O2/c19-9-17-15-4-2-1-3-13(15)14-8-6-11-5-7-12(11)16(14)18-10-20/h1-4,6,8H,5,7H2
InChIKeyMXINZHUZKRQQOI-UHFFFAOYSA-N
MW262.27 g/mol
LogP3.39
Rot. Bonds3

About 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene

2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene (PubChem CID 87499024) has the molecular formula C16H10N2O2 and a molecular weight of 262.27 g/mol. Its IUPAC name is 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene.

Molecular Properties

Compound Name2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
PubChem CID87499024
Molecular FormulaC16H10N2O2
Molecular Weight262.27 g/mol
Exact Mass262.07
IUPAC Name2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene
SMILESO=C=Nc1ccccc1-c1ccc2c(c1N=C=O)CC2
InChIInChI=1S/C16H10N2O2/c19-9-17-15-4-2-1-3-13(15)14-8-6-11-5-7-12(11)16(14)18-10-20/h1-4,6,8H,5,7H2
InChIKeyMXINZHUZKRQQOI-UHFFFAOYSA-N
XLogP3.39
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.27
LogP ≤ 53.39
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 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The IUPAC name of 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene (CID 87499024) is 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene.
What is the SMILES notation for 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The canonical SMILES for 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene is O=C=Nc1ccccc1-c1ccc2c(c1N=C=O)CC2.
What is the InChIKey of 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
The InChIKey is MXINZHUZKRQQOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O2/c19-9-17-15-4-2-1-3-13(15)14-8-6-11-5-7-12(11)16(14)18-10-20/h1-4,6,8H,5,7H2.
What are the key properties of 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene?
2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene has a molecular weight of 262.27 g/mol, XLogP of 3.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-3-(2-isocyanatophenyl)bicyclo[4.2.0]octa-1(6),2,4-triene is sourced from PubChem (CID 87499024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).