2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane

C11H14N2O2 — CID 87674684

IUPAC2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1(N=C=O)N=C=O
InChIInChI=1S/C11H14N2O2/c1-10(2)8-3-4-9(5-8)11(10,12-6-14)13-7-15/h8-9H,3-5H2,1-2H3
InChIKeyCNOBDZHMPQWODG-UHFFFAOYSA-N
MW206.24 g/mol
LogP1.81
Rot. Bonds2

About 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane

2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane (PubChem CID 87674684) has the molecular formula C11H14N2O2 and a molecular weight of 206.24 g/mol. Its IUPAC name is 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane
PubChem CID87674684
Molecular FormulaC11H14N2O2
Molecular Weight206.24 g/mol
Exact Mass206.11
IUPAC Name2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC(C2)C1(N=C=O)N=C=O
InChIInChI=1S/C11H14N2O2/c1-10(2)8-3-4-9(5-8)11(10,12-6-14)13-7-15/h8-9H,3-5H2,1-2H3
InChIKeyCNOBDZHMPQWODG-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
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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Related Compounds

2-Isocyanato-2-methylbicyclo[2.2.1]heptane
CID 85777302
2,2-Diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 87148648
2-Isocyanato-2-methylspiro[bicyclo[2.2.1]heptane-3,1'-cyclopropane]
CID 87279623
2,2-Diisocyanato-1-methylbicyclo[2.2.1]heptane
CID 87391330
2-Isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 87408118
2,6-Diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane
CID 87459228
5-Isocyanato-2-(isocyanatomethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 87467160
6-Isocyanato-2-(isocyanatomethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 87657205
2-Isocyanato-6-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 87657814
2-Isocyanato-6-(2-isocyanatoethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 87933863
6-(Diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane
CID 87934160
2-Isocyanato-5-(2-isocyanatoethyl)-3-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
CID 88376148

Frequently Asked Questions

What is the IUPAC name of 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane (CID 87674684) is 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC(C2)C1(N=C=O)N=C=O.
What is the InChIKey of 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane?
The InChIKey is CNOBDZHMPQWODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O2/c1-10(2)8-3-4-9(5-8)11(10,12-6-14)13-7-15/h8-9H,3-5H2,1-2H3.
What are the key properties of 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane?
2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane has a molecular weight of 206.24 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyanato-3,3-dimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87674684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).