2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane

C10H12N2O2 — CID 147969467

IUPAC2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC1CC2CC(N=C=O)C1C2
InChIInChI=1S/C10H12N2O2/c13-5-11-4-8-1-7-2-9(8)10(3-7)12-6-14/h7-10H,1-4H2
InChIKeyIRBFWNHBUQRZGU-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.07
Rot. Bonds3

About 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane

2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane (PubChem CID 147969467) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane
PubChem CID147969467
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane
SMILESO=C=NCC1CC2CC(N=C=O)C1C2
InChIInChI=1S/C10H12N2O2/c13-5-11-4-8-1-7-2-9(8)10(3-7)12-6-14/h7-10H,1-4H2
InChIKeyIRBFWNHBUQRZGU-UHFFFAOYSA-N
XLogP1.07
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.07
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'}

Analyze 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The IUPAC name of 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane (CID 147969467) is 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane is O=C=NCC1CC2CC(N=C=O)C1C2.
What is the InChIKey of 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane?
The InChIKey is IRBFWNHBUQRZGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c13-5-11-4-8-1-7-2-9(8)10(3-7)12-6-14/h7-10H,1-4H2.
What are the key properties of 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane?
2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane has a molecular weight of 192.22 g/mol, XLogP of 1.07, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6-(isocyanatomethyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 147969467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).