2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane

C16H27NO — CID 150302268

IUPAC2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(CC1)CC2CCN=C=O
InChIInChI=1S/C16H27NO/c1-2-3-4-8-16-9-5-14(6-10-16)12-15(16)7-11-17-13-18/h14-15H,2-12H2,1H3
InChIKeyGJWAXEHYJWYZSJ-UHFFFAOYSA-N
MW249.40 g/mol
LogP4.49
Rot. Bonds7

About 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane

2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane (PubChem CID 150302268) has the molecular formula C16H27NO and a molecular weight of 249.40 g/mol. Its IUPAC name is 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane.

Molecular Properties

Compound Name2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane
PubChem CID150302268
Molecular FormulaC16H27NO
Molecular Weight249.40 g/mol
Exact Mass249.21
IUPAC Name2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane
SMILESCCCCCC12CCC(CC1)CC2CCN=C=O
InChIInChI=1S/C16H27NO/c1-2-3-4-8-16-9-5-14(6-10-16)12-15(16)7-11-17-13-18/h14-15H,2-12H2,1H3
InChIKeyGJWAXEHYJWYZSJ-UHFFFAOYSA-N
XLogP4.49
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.40
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane?
The IUPAC name of 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane (CID 150302268) is 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane.
What is the SMILES notation for 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane?
The canonical SMILES for 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane is CCCCCC12CCC(CC1)CC2CCN=C=O.
What is the InChIKey of 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane?
The InChIKey is GJWAXEHYJWYZSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO/c1-2-3-4-8-16-9-5-14(6-10-16)12-15(16)7-11-17-13-18/h14-15H,2-12H2,1H3.
What are the key properties of 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane?
2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane has a molecular weight of 249.40 g/mol, XLogP of 4.49, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-isocyanatoethyl)-1-pentylbicyclo[2.2.2]octane is sourced from PubChem (CID 150302268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).