ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate

C13H18N2O2 — CID 58521565

IUPACethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1CCC2CC1
InChIInChI=1S/C13H18N2O2/c1-3-17-13(16)12-10-8-4-6-9(7-5-8)11(10)14-15(12)2/h8-9H,3-7H2,1-2H3
InChIKeyJWXPMYITYVAMEB-UHFFFAOYSA-N
MW234.30 g/mol
LogP2.35
Rot. Bonds2

About ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate

ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate (PubChem CID 58521565) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate
PubChem CID58521565
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate
SMILESCCOC(=O)c1c2c(nn1C)C1CCC2CC1
InChIInChI=1S/C13H18N2O2/c1-3-17-13(16)12-10-8-4-6-9(7-5-8)11(10)14-15(12)2/h8-9H,3-7H2,1-2H3
InChIKeyJWXPMYITYVAMEB-UHFFFAOYSA-N
XLogP2.35
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate?
The IUPAC name of ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate (CID 58521565) is ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate.
What is the SMILES notation for ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate?
The canonical SMILES for ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate is CCOC(=O)c1c2c(nn1C)C1CCC2CC1.
What is the InChIKey of ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate?
The InChIKey is JWXPMYITYVAMEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-17-13(16)12-10-8-4-6-9(7-5-8)11(10)14-15(12)2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate?
ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 2.35, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-3,4-diazatricyclo[5.2.2.02,6]undeca-2,5-diene-5-carboxylate is sourced from PubChem (CID 58521565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).