methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate

C10H8N4O3 — CID 103200466

IUPACmethyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
SMILESCOC(=O)c1nc2ncc3c(n2n1)CCC3=O
InChIInChI=1S/C10H8N4O3/c1-17-9(16)8-12-10-11-4-5-6(14(10)13-8)2-3-7(5)15/h4H,2-3H2,1H3
InChIKeyQJORZYKHVRUSFM-UHFFFAOYSA-N
MW232.20 g/mol
LogP0.04
Rot. Bonds1

About methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate

methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate (PubChem CID 103200466) has the molecular formula C10H8N4O3 and a molecular weight of 232.20 g/mol. Its IUPAC name is methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate.

Molecular Properties

Compound Namemethyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
PubChem CID103200466
Molecular FormulaC10H8N4O3
Molecular Weight232.20 g/mol
Exact Mass232.06
IUPAC Namemethyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate
SMILESCOC(=O)c1nc2ncc3c(n2n1)CCC3=O
InChIInChI=1S/C10H8N4O3/c1-17-9(16)8-12-10-11-4-5-6(14(10)13-8)2-3-7(5)15/h4H,2-3H2,1H3
InChIKeyQJORZYKHVRUSFM-UHFFFAOYSA-N
XLogP0.04
TPSA86.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.20
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The IUPAC name of methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate (CID 103200466) is methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate.
What is the SMILES notation for methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The canonical SMILES for methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate is COC(=O)c1nc2ncc3c(n2n1)CCC3=O.
What is the InChIKey of methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
The InChIKey is QJORZYKHVRUSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N4O3/c1-17-9(16)8-12-10-11-4-5-6(14(10)13-8)2-3-7(5)15/h4H,2-3H2,1H3.
What are the key properties of methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate?
methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate has a molecular weight of 232.20 g/mol, XLogP of 0.04, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-oxo-1,8,10,12-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),7,9,11-tetraene-11-carboxylate is sourced from PubChem (CID 103200466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).