2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

C15H19N3O3 — CID 87408118

IUPAC2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1CN=C=O)CC2(CCCN=C=O)N=C=O
InChIInChI=1S/C15H19N3O3/c1-14-6-12(5-13(14)8-17-10-20)7-15(14,18-11-21)3-2-4-16-9-19/h12-13H,2-8H2,1H3
InChIKeyMDLWUCPKVAOERI-UHFFFAOYSA-N
MW289.33 g/mol
LogP1.95
Rot. Bonds7

About 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane

2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (PubChem CID 87408118) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.

Molecular Properties

Compound Name2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
PubChem CID87408118
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane
SMILESCC12CC(CC1CN=C=O)CC2(CCCN=C=O)N=C=O
InChIInChI=1S/C15H19N3O3/c1-14-6-12(5-13(14)8-17-10-20)7-15(14,18-11-21)3-2-4-16-9-19/h12-13H,2-8H2,1H3
InChIKeyMDLWUCPKVAOERI-UHFFFAOYSA-N
XLogP1.95
TPSA88.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.95
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 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The IUPAC name of 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane (CID 87408118) is 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane.
What is the SMILES notation for 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The canonical SMILES for 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is CC12CC(CC1CN=C=O)CC2(CCCN=C=O)N=C=O.
What is the InChIKey of 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
The InChIKey is MDLWUCPKVAOERI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-14-6-12(5-13(14)8-17-10-20)7-15(14,18-11-21)3-2-4-16-9-19/h12-13H,2-8H2,1H3.
What are the key properties of 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane?
2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane has a molecular weight of 289.33 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-isocyanato-6-(isocyanatomethyl)-2-(3-isocyanatopropyl)-1-methylbicyclo[2.2.1]heptane is sourced from PubChem (CID 87408118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).