methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate

C11H9N3O3 — CID 138376895

IUPACmethyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2c(=O)ncn3c2n1CC=C3
InChIInChI=1S/C11H9N3O3/c1-17-11(16)8-5-7-9(15)12-6-13-3-2-4-14(8)10(7)13/h2-3,5-6H,4H2,1H3
InChIKeyCTSUYBMIQJJZPY-UHFFFAOYSA-N
MW231.21 g/mol
LogP0.47
Rot. Bonds1

About methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate

methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate (PubChem CID 138376895) has the molecular formula C11H9N3O3 and a molecular weight of 231.21 g/mol. Its IUPAC name is methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate
PubChem CID138376895
Molecular FormulaC11H9N3O3
Molecular Weight231.21 g/mol
Exact Mass231.06
IUPAC Namemethyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate
SMILESCOC(=O)c1cc2c(=O)ncn3c2n1CC=C3
InChIInChI=1S/C11H9N3O3/c1-17-11(16)8-5-7-9(15)12-6-13-3-2-4-14(8)10(7)13/h2-3,5-6H,4H2,1H3
InChIKeyCTSUYBMIQJJZPY-UHFFFAOYSA-N
XLogP0.47
TPSA66.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.21
LogP ≤ 50.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate?
The IUPAC name of methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate (CID 138376895) is methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate?
The canonical SMILES for methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate is COC(=O)c1cc2c(=O)ncn3c2n1CC=C3.
What is the InChIKey of methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate?
The InChIKey is CTSUYBMIQJJZPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O3/c1-17-11(16)8-5-7-9(15)12-6-13-3-2-4-14(8)10(7)13/h2-3,5-6H,4H2,1H3.
What are the key properties of methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate?
methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate has a molecular weight of 231.21 g/mol, XLogP of 0.47, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,6,8-triazatricyclo[6.3.1.04,12]dodeca-2,4(12),6,9-tetraene-2-carboxylate is sourced from PubChem (CID 138376895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).