N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine

C11H14N2O — CID 159099059

IUPACN-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine
SMILESC=C=NC12CCC(N=C=O)(CC1)CC2
InChIInChI=1S/C11H14N2O/c1-2-12-10-3-6-11(7-4-10,8-5-10)13-9-14/h1,3-8H2
InChIKeyKDASVNOLVLFTNJ-UHFFFAOYSA-N
MW190.25 g/mol
LogP2.02
Rot. Bonds2

About N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine

N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine (PubChem CID 159099059) has the molecular formula C11H14N2O and a molecular weight of 190.25 g/mol. Its IUPAC name is N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine.

Molecular Properties

Compound NameN-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine
PubChem CID159099059
Molecular FormulaC11H14N2O
Molecular Weight190.25 g/mol
Exact Mass190.11
IUPAC NameN-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine
SMILESC=C=NC12CCC(N=C=O)(CC1)CC2
InChIInChI=1S/C11H14N2O/c1-2-12-10-3-6-11(7-4-10,8-5-10)13-9-14/h1,3-8H2
InChIKeyKDASVNOLVLFTNJ-UHFFFAOYSA-N
XLogP2.02
TPSA41.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.25
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine?
The IUPAC name of N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine (CID 159099059) is N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine.
What is the SMILES notation for N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine?
The canonical SMILES for N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine is C=C=NC12CCC(N=C=O)(CC1)CC2.
What is the InChIKey of N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine?
The InChIKey is KDASVNOLVLFTNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O/c1-2-12-10-3-6-11(7-4-10,8-5-10)13-9-14/h1,3-8H2.
What are the key properties of N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine?
N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine has a molecular weight of 190.25 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-isocyanato-1-bicyclo[2.2.2]octanyl)ethenimine is sourced from PubChem (CID 159099059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).