5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

C22H33N3O3 — CID 87217969

IUPAC5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCCCCCCC12CC(CN=C=O)C(CC1CCCN=C=O)C2
InChIInChI=1S/C22H33N3O3/c26-16-23-10-6-4-2-1-3-5-9-22-13-19(20(14-22)15-25-18-28)12-21(22)8-7-11-24-17-27/h19-21H,1-15H2
InChIKeySBBUFSAIXQFOEO-UHFFFAOYSA-N
MW387.52 g/mol
LogP4.54
Rot. Bonds15

About 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane

5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (PubChem CID 87217969) has the molecular formula C22H33N3O3 and a molecular weight of 387.52 g/mol. Its IUPAC name is 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.

Molecular Properties

Compound Name5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
PubChem CID87217969
Molecular FormulaC22H33N3O3
Molecular Weight387.52 g/mol
Exact Mass387.25
IUPAC Name5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane
SMILESO=C=NCCCCCCCCC12CC(CN=C=O)C(CC1CCCN=C=O)C2
InChIInChI=1S/C22H33N3O3/c26-16-23-10-6-4-2-1-3-5-9-22-13-19(20(14-22)15-25-18-28)12-21(22)8-7-11-24-17-27/h19-21H,1-15H2
InChIKeySBBUFSAIXQFOEO-UHFFFAOYSA-N
XLogP4.54
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.52
LogP ≤ 54.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The IUPAC name of 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane (CID 87217969) is 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane.
What is the SMILES notation for 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The canonical SMILES for 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is O=C=NCCCCCCCCC12CC(CN=C=O)C(CC1CCCN=C=O)C2.
What is the InChIKey of 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
The InChIKey is SBBUFSAIXQFOEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3/c26-16-23-10-6-4-2-1-3-5-9-22-13-19(20(14-22)15-25-18-28)12-21(22)8-7-11-24-17-27/h19-21H,1-15H2.
What are the key properties of 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane?
5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane has a molecular weight of 387.52 g/mol, XLogP of 4.54, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(isocyanatomethyl)-1-(8-isocyanatooctyl)-2-(3-isocyanatopropyl)bicyclo[2.2.1]heptane is sourced from PubChem (CID 87217969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).