1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane

C12H16N2O2 — CID 154237300

IUPAC1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
SMILESO=C=NCC12CCC(CN=C=O)(CC1)CC2
InChIInChI=1S/C12H16N2O2/c15-9-13-7-11-1-2-12(5-3-11,6-4-11)8-14-10-16/h1-8H2
InChIKeyDZKUXCYQLPWFKO-UHFFFAOYSA-N
MW220.27 g/mol
LogP2.00
Rot. Bonds4

About 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane

1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane (PubChem CID 154237300) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane.

Molecular Properties

Compound Name1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
PubChem CID154237300
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Name1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane
SMILESO=C=NCC12CCC(CN=C=O)(CC1)CC2
InChIInChI=1S/C12H16N2O2/c15-9-13-7-11-1-2-12(5-3-11,6-4-11)8-14-10-16/h1-8H2
InChIKeyDZKUXCYQLPWFKO-UHFFFAOYSA-N
XLogP2.00
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

1,1,4,4-tetrakis(isocyanatomethyl)cyclohexane
CID 87844214
1,1-bis(isocyanatomethyl)cyclobutane
CID 20575619
cyclohexane;1,1,3,3-tetrakis(isocyanatomethyl)cyclohexane
CID 87845812
[1-(isocyanatomethyl)cyclohexyl]-trimethylazanium
CID 174429912
1-(isocyanatomethyl)-1-isocyanocyclohexane
CID 141279304
3,3-bis(isocyanatomethyl)dithiane
CID 153316414
1-(isocyanatomethyl)-1-(3-isocyanatopropyl)cycloheptane
CID 19426414
1-[1-(isocyanatomethyl)cyclohexyl]propan-2-one
CID 59169020
1-[1-(isocyanatomethyl)cyclopropyl]-4-methylbenzene
CID 82075292
2-[1-(isocyanatomethyl)cyclopropyl]-1,3,5-trimethylbenzene
CID 82078628
3-(isocyanatomethyl)-3-methoxypyrrolidine
CID 105430502
[1-(isocyanatomethyl)cyclohexyl] acetate
CID 87786975

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane?
The IUPAC name of 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane (CID 154237300) is 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane.
What is the SMILES notation for 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane?
The canonical SMILES for 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane is O=C=NCC12CCC(CN=C=O)(CC1)CC2.
What is the InChIKey of 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane?
The InChIKey is DZKUXCYQLPWFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c15-9-13-7-11-1-2-12(5-3-11,6-4-11)8-14-10-16/h1-8H2.
What are the key properties of 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane?
1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane has a molecular weight of 220.27 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(isocyanatomethyl)bicyclo[2.2.2]octane is sourced from PubChem (CID 154237300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).