methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate

C13H12N2O3 — CID 54613146

IUPACmethyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]cc3c2c(n1)CCC3
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-5-8-11-7(6-14-12(8)16)3-2-4-9(11)15-10/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyZFIWBSPGUNFGKZ-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.20
Rot. Bonds1

About methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate

methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate (PubChem CID 54613146) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate
PubChem CID54613146
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate
SMILESCOC(=O)c1cc2c(=O)[nH]cc3c2c(n1)CCC3
InChIInChI=1S/C13H12N2O3/c1-18-13(17)10-5-8-11-7(6-14-12(8)16)3-2-4-9(11)15-10/h5-6H,2-4H2,1H3,(H,14,16)
InChIKeyZFIWBSPGUNFGKZ-UHFFFAOYSA-N
XLogP1.20
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate?
The IUPAC name of methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate (CID 54613146) is methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate.
What is the SMILES notation for methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate?
The canonical SMILES for methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate is COC(=O)c1cc2c(=O)[nH]cc3c2c(n1)CCC3.
What is the InChIKey of methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate?
The InChIKey is ZFIWBSPGUNFGKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-18-13(17)10-5-8-11-7(6-14-12(8)16)3-2-4-9(11)15-10/h5-6H,2-4H2,1H3,(H,14,16).
What are the key properties of methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate?
methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.20, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-oxo-2,7-diazatricyclo[7.3.1.05,13]trideca-1(13),2,4,8-tetraene-3-carboxylate is sourced from PubChem (CID 54613146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).