ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

C14H17NO2 — CID 123327933

IUPACethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)C1C2Cc3cc(CC)ncc3C21
InChIInChI=1S/C14H17NO2/c1-3-9-5-8-6-10-12(11(8)7-15-9)13(10)14(16)17-4-2/h5,7,10,12-13H,3-4,6H2,1-2H3
InChIKeyHYVKVFISCIXVIU-UHFFFAOYSA-N
MW231.29 g/mol
LogP2.09
Rot. Bonds3

About ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate

ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (PubChem CID 123327933) has the molecular formula C14H17NO2 and a molecular weight of 231.29 g/mol. Its IUPAC name is ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
PubChem CID123327933
Molecular FormulaC14H17NO2
Molecular Weight231.29 g/mol
Exact Mass231.13
IUPAC Nameethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate
SMILESCCOC(=O)C1C2Cc3cc(CC)ncc3C21
InChIInChI=1S/C14H17NO2/c1-3-9-5-8-6-10-12(11(8)7-15-9)13(10)14(16)17-4-2/h5,7,10,12-13H,3-4,6H2,1-2H3
InChIKeyHYVKVFISCIXVIU-UHFFFAOYSA-N
XLogP2.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.29
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The IUPAC name of ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate (CID 123327933) is ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate.
What is the SMILES notation for ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The canonical SMILES for ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is CCOC(=O)C1C2Cc3cc(CC)ncc3C21.
What is the InChIKey of ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
The InChIKey is HYVKVFISCIXVIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-3-9-5-8-6-10-12(11(8)7-15-9)13(10)14(16)17-4-2/h5,7,10,12-13H,3-4,6H2,1-2H3.
What are the key properties of ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate?
ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate has a molecular weight of 231.29 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-ethyl-9-azatricyclo[4.4.0.02,4]deca-1(10),6,8-triene-3-carboxylate is sourced from PubChem (CID 123327933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).