2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

C12H16N2O2 — CID 87148648

IUPAC2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(N=C=O)(N=C=O)C2
InChIInChI=1S/C12H16N2O2/c1-10(2)9-4-5-11(10,3)12(6-9,13-7-15)14-8-16/h9H,4-6H2,1-3H3
InChIKeyAXBNNRQPNJEEDH-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.20
Rot. Bonds2

About 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 87148648) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID87148648
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(N=C=O)(N=C=O)C2
InChIInChI=1S/C12H16N2O2/c1-10(2)9-4-5-11(10,3)12(6-9,13-7-15)14-8-16/h9H,4-6H2,1-3H3
InChIKeyAXBNNRQPNJEEDH-UHFFFAOYSA-N
XLogP2.20
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.20
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 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 87148648) is 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC1(C)C(N=C=O)(N=C=O)C2.
What is the InChIKey of 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is AXBNNRQPNJEEDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-10(2)9-4-5-11(10,3)12(6-9,13-7-15)14-8-16/h9H,4-6H2,1-3H3.
What are the key properties of 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 220.27 g/mol, XLogP of 2.20, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87148648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).