4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane

C18H22N2O — CID 117453958

IUPAC4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESO=C=NC1(c2ccc(C34CCN(CC3)CC4)cc2)CCC1
InChIInChI=1S/C18H22N2O/c21-14-19-18(6-1-7-18)16-4-2-15(3-5-16)17-8-11-20(12-9-17)13-10-17/h2-5H,1,6-13H2
InChIKeyQDXBZPIHDBWJAM-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.14
Rot. Bonds3

About 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane

4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane (PubChem CID 117453958) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane.

Molecular Properties

Compound Name4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
PubChem CID117453958
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane
SMILESO=C=NC1(c2ccc(C34CCN(CC3)CC4)cc2)CCC1
InChIInChI=1S/C18H22N2O/c21-14-19-18(6-1-7-18)16-4-2-15(3-5-16)17-8-11-20(12-9-17)13-10-17/h2-5H,1,6-13H2
InChIKeyQDXBZPIHDBWJAM-UHFFFAOYSA-N
XLogP3.14
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.14
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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Related Compounds

1-fluoro-4-(1-isocyanatocyclopentyl)benzene
CID 82077056
1-bromo-4-(1-isocyanatocyclohexyl)benzene
CID 82093849
[1-[4-(1-isocyanatocyclobutyl)phenyl]cyclopropyl]methanol
CID 117113047
1-cyclohexyl-4-(1-isocyanatocyclobutyl)benzene
CID 117391758
1-(1-isocyanatocyclobutyl)-4-(1-methylsulfonylcyclopropyl)benzene
CID 117113050
1-[2-[4-(1-isocyanatocyclobutyl)phenyl]ethyl]-4-methylpiperazine
CID 117482469
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-methylazepane
CID 117458040
1-[4-(1-isocyanatocyclobutyl)phenyl]-4-methylpiperazin-2-one
CID 117459665
1-[3-(1-isocyanatocyclobutyl)phenyl]pyrrolidine
CID 117358095
1-[2-[4-(1-isocyanatocyclopropyl)phenyl]ethyl]piperidine
CID 117429353
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane?
The IUPAC name of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane (CID 117453958) is 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane.
What is the SMILES notation for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane?
The canonical SMILES for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane is O=C=NC1(c2ccc(C34CCN(CC3)CC4)cc2)CCC1.
What is the InChIKey of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane?
The InChIKey is QDXBZPIHDBWJAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c21-14-19-18(6-1-7-18)16-4-2-15(3-5-16)17-8-11-20(12-9-17)13-10-17/h2-5H,1,6-13H2.
What are the key properties of 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane?
4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane has a molecular weight of 282.39 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1-isocyanatocyclobutyl)phenyl]-1-azabicyclo[2.2.2]octane is sourced from PubChem (CID 117453958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).