6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane

C14H17N3O3 — CID 87934160

IUPAC6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane
SMILESCCCC1(N=C=O)CC2CC(C(N=C=O)N=C=O)C1C2
InChIInChI=1S/C14H17N3O3/c1-2-3-14(17-9-20)6-10-4-11(12(14)5-10)13(15-7-18)16-8-19/h10-13H,2-6H2,1H3
InChIKeyCMPQETOGRSHLKU-UHFFFAOYSA-N
MW275.31 g/mol
LogP1.90
Rot. Bonds6

About 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane

6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane (PubChem CID 87934160) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane
PubChem CID87934160
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane
SMILESCCCC1(N=C=O)CC2CC(C(N=C=O)N=C=O)C1C2
InChIInChI=1S/C14H17N3O3/c1-2-3-14(17-9-20)6-10-4-11(12(14)5-10)13(15-7-18)16-8-19/h10-13H,2-6H2,1H3
InChIKeyCMPQETOGRSHLKU-UHFFFAOYSA-N
XLogP1.90
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.90
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 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane?
The IUPAC name of 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane (CID 87934160) is 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane.
What is the SMILES notation for 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane?
The canonical SMILES for 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane is CCCC1(N=C=O)CC2CC(C(N=C=O)N=C=O)C1C2.
What is the InChIKey of 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane?
The InChIKey is CMPQETOGRSHLKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-3-14(17-9-20)6-10-4-11(12(14)5-10)13(15-7-18)16-8-19/h10-13H,2-6H2,1H3.
What are the key properties of 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane?
6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane has a molecular weight of 275.31 g/mol, XLogP of 1.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(diisocyanatomethyl)-2-isocyanato-2-propylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87934160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).