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

C10H12N2O2 — CID 87391330

IUPAC2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane
SMILESCC12CCC(C1)CC2(N=C=O)N=C=O
InChIInChI=1S/C10H12N2O2/c1-9-3-2-8(4-9)5-10(9,11-6-13)12-7-14/h8H,2-5H2,1H3
InChIKeyLMTUPYLSVCNHFT-UHFFFAOYSA-N
MW192.22 g/mol
LogP1.56
Rot. Bonds2

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

2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane (PubChem CID 87391330) has the molecular formula C10H12N2O2 and a molecular weight of 192.22 g/mol. Its IUPAC name is 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane
PubChem CID87391330
Molecular FormulaC10H12N2O2
Molecular Weight192.22 g/mol
Exact Mass192.09
IUPAC Name2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane
SMILESCC12CCC(C1)CC2(N=C=O)N=C=O
InChIInChI=1S/C10H12N2O2/c1-9-3-2-8(4-9)5-10(9,11-6-13)12-7-14/h8H,2-5H2,1H3
InChIKeyLMTUPYLSVCNHFT-UHFFFAOYSA-N
XLogP1.56
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 ≤ 51.56
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 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane (CID 87391330) is 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane is CC12CCC(C1)CC2(N=C=O)N=C=O.
What is the InChIKey of 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane?
The InChIKey is LMTUPYLSVCNHFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O2/c1-9-3-2-8(4-9)5-10(9,11-6-13)12-7-14/h8H,2-5H2,1H3.
What are the key properties of 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane?
2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane has a molecular weight of 192.22 g/mol, XLogP of 1.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-diisocyanato-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87391330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).