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

C11H14N2O2 — CID 141057691

IUPAC1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(N=C=O)C(N=C=O)C2
InChIInChI=1S/C11H14N2O2/c1-10(2)8-3-4-11(10,13-7-15)9(5-8)12-6-14/h8-9H,3-5H2,1-2H3
InChIKeySVZPGSHTHPBABI-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.61
Rot. Bonds2

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

1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane (PubChem CID 141057691) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane
PubChem CID141057691
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(N=C=O)C(N=C=O)C2
InChIInChI=1S/C11H14N2O2/c1-10(2)8-3-4-11(10,13-7-15)9(5-8)12-6-14/h8-9H,3-5H2,1-2H3
InChIKeySVZPGSHTHPBABI-UHFFFAOYSA-N
XLogP1.61
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.24
LogP ≤ 51.61
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 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane (CID 141057691) is 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC1(N=C=O)C(N=C=O)C2.
What is the InChIKey of 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane?
The InChIKey is SVZPGSHTHPBABI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-10(2)8-3-4-11(10,13-7-15)9(5-8)12-6-14/h8-9H,3-5H2,1-2H3.
What are the key properties of 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane?
1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane has a molecular weight of 206.24 g/mol, XLogP of 1.61, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-diisocyanato-7,7-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 141057691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).