2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

C18H26N2O5 — CID 90087702

IUPAC2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C=NCCCCCCNC(=O)OCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C18H26N2O5/c21-13-19-7-3-1-2-4-8-20-18(23)25-10-9-24-17(22)16-12-14-5-6-15(16)11-14/h5-6,14-16H,1-4,7-12H2,(H,20,23)
InChIKeyWSAINNGQRGRAHW-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.36
Rot. Bonds11

About 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate

2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 90087702) has the molecular formula C18H26N2O5 and a molecular weight of 350.42 g/mol. Its IUPAC name is 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Name2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID90087702
Molecular FormulaC18H26N2O5
Molecular Weight350.42 g/mol
Exact Mass350.18
IUPAC Name2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESO=C=NCCCCCCNC(=O)OCCOC(=O)C1CC2C=CC1C2
InChIInChI=1S/C18H26N2O5/c21-13-19-7-3-1-2-4-8-20-18(23)25-10-9-24-17(22)16-12-14-5-6-15(16)11-14/h5-6,14-16H,1-4,7-12H2,(H,20,23)
InChIKeyWSAINNGQRGRAHW-UHFFFAOYSA-N
XLogP2.36
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(1S,2R,4S)-bicyclo[2.2.1]hept-5-ene-2-carbonyl]oxyethyl (1S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 71023765
2-[2-(6-isocyanatohexylcarbamoyloxy)ethyldisulfanyl]ethyl N-(6-isocyanatohexyl)carbamate
CID 59502567
3-(methylamino)propyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 58816853
ethyl N-(5-isocyanatopentyl)carbamate
CID 88633869
butyl (1S,2S,4S)-bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11074293
4-hydroxybutyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 22987067
2-(dimethylamino)ethyl N-(4-isocyanatobutyl)carbamate
CID 134398370
2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770501
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102406516
2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 171770545
2-[3-[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxy]-2,2-bis[2-(bicyclo[2.2.1]hept-5-ene-2-carbonyloxy)ethoxymethyl]propoxy]ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 121399474
2-(6-cyanatohexylcarbamoyloxy)ethyl 6-isocyanatohexanoate
CID 159358632

Frequently Asked Questions

What is the IUPAC name of 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 90087702) is 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is O=C=NCCCCCCNC(=O)OCCOC(=O)C1CC2C=CC1C2.
What is the InChIKey of 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is WSAINNGQRGRAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5/c21-13-19-7-3-1-2-4-8-20-18(23)25-10-9-24-17(22)16-12-14-5-6-15(16)11-14/h5-6,14-16H,1-4,7-12H2,(H,20,23).
What are the key properties of 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate?
2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 350.42 g/mol, XLogP of 2.36, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-isocyanatohexylcarbamoyloxy)ethyl bicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 90087702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).