1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane

C16H22N2O2 — CID 87929357

IUPAC1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane
SMILESO=C=NCCC12CCC(C1)C1CCCC12CCN=C=O
InChIInChI=1S/C16H22N2O2/c19-11-17-8-6-15-5-3-13(10-15)14-2-1-4-16(14,15)7-9-18-12-20/h13-14H,1-10H2
InChIKeyJWINBRXVKXHUOC-UHFFFAOYSA-N
MW274.36 g/mol
LogP3.02
Rot. Bonds6

About 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane

1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane (PubChem CID 87929357) has the molecular formula C16H22N2O2 and a molecular weight of 274.36 g/mol. Its IUPAC name is 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane.

Molecular Properties

Compound Name1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane
PubChem CID87929357
Molecular FormulaC16H22N2O2
Molecular Weight274.36 g/mol
Exact Mass274.17
IUPAC Name1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane
SMILESO=C=NCCC12CCC(C1)C1CCCC12CCN=C=O
InChIInChI=1S/C16H22N2O2/c19-11-17-8-6-15-5-3-13(10-15)14-2-1-4-16(14,15)7-9-18-12-20/h13-14H,1-10H2
InChIKeyJWINBRXVKXHUOC-UHFFFAOYSA-N
XLogP3.02
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.36
LogP ≤ 53.02
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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Frequently Asked Questions

What is the IUPAC name of 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane?
The IUPAC name of 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane (CID 87929357) is 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane.
What is the SMILES notation for 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane?
The canonical SMILES for 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane is O=C=NCCC12CCC(C1)C1CCCC12CCN=C=O.
What is the InChIKey of 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane?
The InChIKey is JWINBRXVKXHUOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2/c19-11-17-8-6-15-5-3-13(10-15)14-2-1-4-16(14,15)7-9-18-12-20/h13-14H,1-10H2.
What are the key properties of 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane?
1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane has a molecular weight of 274.36 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(2-isocyanatoethyl)tricyclo[5.2.1.02,6]decane is sourced from PubChem (CID 87929357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).