2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane

C10H12N2O2 — CID 21249453

IUPAC2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1N=C=O)CC2N=C=O
InChIInChI=1S/C10H12N2O2/c1-10-4-7(2-8(10)11-5-13)3-9(10)12-6-14/h7-9H,2-4H2,1H3
InChIKeyLWDAZMKGHUUDTG-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.22
Rot. Bonds2

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

2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane (PubChem CID 21249453) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane
PubChem CID21249453
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1N=C=O)CC2N=C=O
InChIInChI=1S/C10H12N2O2/c1-10-4-7(2-8(10)11-5-13)3-9(10)12-6-14/h7-9H,2-4H2,1H3
InChIKeyLWDAZMKGHUUDTG-UHFFFAOYSA-N
XLogP1.22
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.22
LogP ≤ 51.22
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 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane (CID 21249453) is 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane is CC12CC(CC1N=C=O)CC2N=C=O.
What is the InChIKey of 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The InChIKey is LWDAZMKGHUUDTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-10-4-7(2-8(10)11-5-13)3-9(10)12-6-14/h7-9H,2-4H2,1H3.
What are the key properties of 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane?
2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane has a molecular weight of 192.22 g/mol, XLogP of 1.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diisocyanato-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 21249453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).