2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane

C14H17N3O3 — CID 87459228

IUPAC2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane
SMILESCC(CC12CC(CC1N=C=O)CC2(C)N=C=O)N=C=O
InChIInChI=1S/C14H17N3O3/c1-10(15-7-18)4-14-6-11(3-12(14)16-8-19)5-13(14,2)17-9-20/h10-12H,3-6H2,1-2H3
InChIKeyLOZOWHRKVBPMHG-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.70
Rot. Bonds5

About 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane

2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane (PubChem CID 87459228) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane
PubChem CID87459228
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane
SMILESCC(CC12CC(CC1N=C=O)CC2(C)N=C=O)N=C=O
InChIInChI=1S/C14H17N3O3/c1-10(15-7-18)4-14-6-11(3-12(14)16-8-19)5-13(14,2)17-9-20/h10-12H,3-6H2,1-2H3
InChIKeyLOZOWHRKVBPMHG-UHFFFAOYSA-N
XLogP1.70
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane (CID 87459228) is 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane is CC(CC12CC(CC1N=C=O)CC2(C)N=C=O)N=C=O.
What is the InChIKey of 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane?
The InChIKey is LOZOWHRKVBPMHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-10(15-7-18)4-14-6-11(3-12(14)16-8-19)5-13(14,2)17-9-20/h10-12H,3-6H2,1-2H3.
What are the key properties of 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane?
2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane has a molecular weight of 275.31 g/mol, XLogP of 1.70, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diisocyanato-1-(2-isocyanatopropyl)-2-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87459228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).