ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate

C12H15NO3 — CID 20525128

IUPACethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1N=C=O
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h3,5,8-11H,2,4,6H2,1H3
InChIKeyGFLZMQQGAHYBTB-UHFFFAOYSA-N
MW221.26 g/mol
LogP1.47
Rot. Bonds3

About ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate

ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate (PubChem CID 20525128) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
PubChem CID20525128
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Nameethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate
SMILESCCOC(=O)C1C2C=CC(CC2)C1N=C=O
InChIInChI=1S/C12H15NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h3,5,8-11H,2,4,6H2,1H3
InChIKeyGFLZMQQGAHYBTB-UHFFFAOYSA-N
XLogP1.47
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.47
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-isocyanatobicyclo[2.2.2]octane-2-carboxylate
CID 20525071
ethyl 3-hydroxybicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 118520826
ethyl (1S,2S,4R)-3-(2-oxopropyl)bicyclo[2.2.2]oct-5-ene-2-carboxylate
CID 159886793
ethyl (1R,2R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 86327414
ethyl (1R,3R,4S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 46835766
ethyl (1R,2S,3S,4S)-3-hydroxybicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 102174206
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 13396162
(1S,2S,3S,4R)-3-ethoxycarbonylbicyclo[2.2.1]hept-5-ene-2-carboxylic acid
CID 13005433
ethyl (1S,2R,3S,4R)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 11886809
ethyl (1R,2R,3R,4S)-3-chlorobicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 130762369
tetraethyl bicyclo[2.2.2]oct-7-ene-2,3,5,6-tetracarboxylate
CID 12580813
ethyl cycloprop-2-ene-1-carboxylate
CID 14936132

Frequently Asked Questions

What is the IUPAC name of ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The IUPAC name of ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate (CID 20525128) is ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate.
What is the SMILES notation for ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The canonical SMILES for ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate is CCOC(=O)C1C2C=CC(CC2)C1N=C=O.
What is the InChIKey of ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate?
The InChIKey is GFLZMQQGAHYBTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c1-2-16-12(15)10-8-3-5-9(6-4-8)11(10)13-7-14/h3,5,8-11H,2,4,6H2,1H3.
What are the key properties of ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate?
ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-isocyanatobicyclo[2.2.2]oct-5-ene-2-carboxylate is sourced from PubChem (CID 20525128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).