ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate

C12H15NO2 — CID 85213185

IUPACethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1C1CCC2C1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-10-8-4-3-7(5-8)9(10)6-13-11/h6-8,13H,2-5H2,1H3
InChIKeyNVZFHBRJHHMYOG-UHFFFAOYSA-N
MW205.26 g/mol
LogP2.56
Rot. Bonds2

About ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate

ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate (PubChem CID 85213185) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate
PubChem CID85213185
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Nameethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate
SMILESCCOC(=O)c1[nH]cc2c1C1CCC2C1
InChIInChI=1S/C12H15NO2/c1-2-15-12(14)11-10-8-4-3-7(5-8)9(10)6-13-11/h6-8,13H,2-5H2,1H3
InChIKeyNVZFHBRJHHMYOG-UHFFFAOYSA-N
XLogP2.56
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate?
The IUPAC name of ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate (CID 85213185) is ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate.
What is the SMILES notation for ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate?
The canonical SMILES for ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate is CCOC(=O)c1[nH]cc2c1C1CCC2C1.
What is the InChIKey of ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate?
The InChIKey is NVZFHBRJHHMYOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-15-12(14)11-10-8-4-3-7(5-8)9(10)6-13-11/h6-8,13H,2-5H2,1H3.
What are the key properties of ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate?
ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate has a molecular weight of 205.26 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-azatricyclo[5.2.1.02,6]deca-2,5-diene-3-carboxylate is sourced from PubChem (CID 85213185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).