ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate

C12H16N2O2 — CID 69476565

IUPACethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate
SMILESCCOC(=O)C1(CC)C2Cc3cn[nH]c3C21
InChIInChI=1S/C12H16N2O2/c1-3-12(11(15)16-4-2)8-5-7-6-13-14-10(7)9(8)12/h6,8-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyAHBFCLODZPXNLN-UHFFFAOYSA-N
MW220.27 g/mol
LogP1.64
Rot. Bonds3

About ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate

ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate (PubChem CID 69476565) has the molecular formula C12H16N2O2 and a molecular weight of 220.27 g/mol. Its IUPAC name is ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate.

Molecular Properties

Compound Nameethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate
PubChem CID69476565
Molecular FormulaC12H16N2O2
Molecular Weight220.27 g/mol
Exact Mass220.12
IUPAC Nameethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate
SMILESCCOC(=O)C1(CC)C2Cc3cn[nH]c3C21
InChIInChI=1S/C12H16N2O2/c1-3-12(11(15)16-4-2)8-5-7-6-13-14-10(7)9(8)12/h6,8-9H,3-5H2,1-2H3,(H,13,14)
InChIKeyAHBFCLODZPXNLN-UHFFFAOYSA-N
XLogP1.64
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.27
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate?
The IUPAC name of ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate (CID 69476565) is ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate.
What is the SMILES notation for ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate?
The canonical SMILES for ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate is CCOC(=O)C1(CC)C2Cc3cn[nH]c3C21.
What is the InChIKey of ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate?
The InChIKey is AHBFCLODZPXNLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O2/c1-3-12(11(15)16-4-2)8-5-7-6-13-14-10(7)9(8)12/h6,8-9H,3-5H2,1-2H3,(H,13,14).
What are the key properties of ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate?
ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate has a molecular weight of 220.27 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-ethyl-8,9-diazatricyclo[4.3.0.02,4]nona-1(6),7-diene-3-carboxylate is sourced from PubChem (CID 69476565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).