ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate

C12H17N3O2 — CID 136775815

IUPACethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C12H17N3O2/c1-2-17-12(16)9-6-11-13-7-8-4-3-5-10(8)15(11)14-9/h6,8,10,13H,2-5,7H2,1H3
InChIKeyBRSGQQJZUUQXPG-UHFFFAOYSA-N
MW235.29 g/mol
LogP1.83
Rot. Bonds2

About ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate

ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate (PubChem CID 136775815) has the molecular formula C12H17N3O2 and a molecular weight of 235.29 g/mol. Its IUPAC name is ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate.

Molecular Properties

Compound Nameethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate
PubChem CID136775815
Molecular FormulaC12H17N3O2
Molecular Weight235.29 g/mol
Exact Mass235.13
IUPAC Nameethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate
SMILESCCOC(=O)c1cc2n(n1)C1CCCC1CN2
InChIInChI=1S/C12H17N3O2/c1-2-17-12(16)9-6-11-13-7-8-4-3-5-10(8)15(11)14-9/h6,8,10,13H,2-5,7H2,1H3
InChIKeyBRSGQQJZUUQXPG-UHFFFAOYSA-N
XLogP1.83
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.29
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate?
The IUPAC name of ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate (CID 136775815) is ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate.
What is the SMILES notation for ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate?
The canonical SMILES for ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate is CCOC(=O)c1cc2n(n1)C1CCCC1CN2.
What is the InChIKey of ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate?
The InChIKey is BRSGQQJZUUQXPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O2/c1-2-17-12(16)9-6-11-13-7-8-4-3-5-10(8)15(11)14-9/h6,8,10,13H,2-5,7H2,1H3.
What are the key properties of ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate?
ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate has a molecular weight of 235.29 g/mol, XLogP of 1.83, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,8,12-triazatricyclo[7.3.0.02,6]dodeca-9,11-diene-11-carboxylate is sourced from PubChem (CID 136775815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).