2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

C12H16N2O2 — CID 87531887

IUPAC2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(N=C=O)C2N=C=O
InChIInChI=1S/C12H16N2O2/c1-11(2)8-4-5-12(11,3)10(14-7-16)9(8)13-6-15/h8-10H,4-5H2,1-3H3
InChIKeyHZOOJSYNOVTBIK-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.85
Rot. Bonds2

About 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane

2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (PubChem CID 87531887) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
PubChem CID87531887
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
SMILESCC1(C)C2CCC1(C)C(N=C=O)C2N=C=O
InChIInChI=1S/C12H16N2O2/c1-11(2)8-4-5-12(11,3)10(14-7-16)9(8)13-6-15/h8-10H,4-5H2,1-3H3
InChIKeyHZOOJSYNOVTBIK-UHFFFAOYSA-N
XLogP1.85
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 ≤ 51.85
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-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 21566563
2,5-Diisocyanato-1-methylbicyclo[2.2.1]heptane
CID 21249451
2,6-Diisocyanato-1-methylbicyclo[2.2.1]heptane
CID 21249453
2,3-Diisocyanato-5-methylbicyclo[2.2.1]heptane
CID 21988089
1,2-Bis(1-isocyanatoethyl)bicyclo[2.2.1]heptane
CID 22141918
1,2-Bis(1-isocyanatopropyl)bicyclo[2.2.1]heptane
CID 22141922
8,9-Diisocyanato-1-methyltricyclo[5.2.1.02,6]decane
CID 54274500
2,3-Diisocyanato-2-methylbicyclo[2.2.1]heptane
CID 57034076
(1R,2S,4S)-2-isocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 58899440
2,3-Diisocyanato-7-methylbicyclo[2.2.1]heptane
CID 71371898
2,2-Diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane
CID 87148648
2,3-Diisocyanato-1-methylbicyclo[2.2.1]heptane
CID 87391329

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The IUPAC name of 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane (CID 87531887) is 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is CC1(C)C2CCC1(C)C(N=C=O)C2N=C=O.
What is the InChIKey of 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
The InChIKey is HZOOJSYNOVTBIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-11(2)8-4-5-12(11,3)10(14-7-16)9(8)13-6-15/h8-10H,4-5H2,1-3H3.
What are the key properties of 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane?
2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane has a molecular weight of 220.27 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyanato-1,7,7-trimethylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87531887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).