ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate

C13H14N2O3 — CID 53310994

IUPACethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(C)nn2cc3c(cc12)OCC3
InChIInChI=1S/C13H14N2O3/c1-3-17-13(16)12-8(2)14-15-7-9-4-5-18-11(9)6-10(12)15/h6-7H,3-5H2,1-2H3
InChIKeyQGANBZWZKYSVMD-UHFFFAOYSA-N
MW246.27 g/mol
LogP1.75
Rot. Bonds2

About ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate

ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate (PubChem CID 53310994) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate.

Molecular Properties

Compound Nameethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate
PubChem CID53310994
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Nameethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate
SMILESCCOC(=O)c1c(C)nn2cc3c(cc12)OCC3
InChIInChI=1S/C13H14N2O3/c1-3-17-13(16)12-8(2)14-15-7-9-4-5-18-11(9)6-10(12)15/h6-7H,3-5H2,1-2H3
InChIKeyQGANBZWZKYSVMD-UHFFFAOYSA-N
XLogP1.75
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate?
The IUPAC name of ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate (CID 53310994) is ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate.
What is the SMILES notation for ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate?
The canonical SMILES for ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate is CCOC(=O)c1c(C)nn2cc3c(cc12)OCC3.
What is the InChIKey of ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate?
The InChIKey is QGANBZWZKYSVMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-3-17-13(16)12-8(2)14-15-7-9-4-5-18-11(9)6-10(12)15/h6-7H,3-5H2,1-2H3.
What are the key properties of ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate?
ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate has a molecular weight of 246.27 g/mol, XLogP of 1.75, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 11-methyl-6-oxa-1,12-diazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene-10-carboxylate is sourced from PubChem (CID 53310994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).