7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene

C9H4N2O2 — CID 18474449

IUPAC7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=C=NC1(N=C=O)c2ccccc21
InChIInChI=1S/C9H4N2O2/c12-5-10-9(11-6-13)7-3-1-2-4-8(7)9/h1-4H
InChIKeyAMHDLZCIVMWNMQ-UHFFFAOYSA-N
MW172.14 g/mol
LogP0.87
Rot. Bonds2

About 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene

7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene (PubChem CID 18474449) has the molecular formula C9H4N2O2 and a molecular weight of 172.14 g/mol. Its IUPAC name is 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene.

Molecular Properties

Compound Name7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
PubChem CID18474449
Molecular FormulaC9H4N2O2
Molecular Weight172.14 g/mol
Exact Mass172.03
IUPAC Name7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene
SMILESO=C=NC1(N=C=O)c2ccccc21
InChIInChI=1S/C9H4N2O2/c12-5-10-9(11-6-13)7-3-1-2-4-8(7)9/h1-4H
InChIKeyAMHDLZCIVMWNMQ-UHFFFAOYSA-N
XLogP0.87
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.14
LogP ≤ 50.87
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 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene?
The IUPAC name of 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene (CID 18474449) is 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene.
What is the SMILES notation for 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene?
The canonical SMILES for 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene is O=C=NC1(N=C=O)c2ccccc21.
What is the InChIKey of 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene?
The InChIKey is AMHDLZCIVMWNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H4N2O2/c12-5-10-9(11-6-13)7-3-1-2-4-8(7)9/h1-4H.
What are the key properties of 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene?
7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene has a molecular weight of 172.14 g/mol, XLogP of 0.87, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,7-diisocyanatobicyclo[4.1.0]hepta-1,3,5-triene is sourced from PubChem (CID 18474449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).