2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid

C10H4N4O6 — CID 4281403

IUPAC2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid
SMILESO=C(O)c1ncn2c(=O)c3c(C(=O)O)ncn3c(=O)c12
InChIInChI=1S/C10H4N4O6/c15-7-6-4(10(19)20)12-2-14(6)8(16)5-3(9(17)18)11-1-13(5)7/h1-2H,(H,17,18)(H,19,20)
InChIKeyQLKMAJLWDKHCKY-UHFFFAOYSA-N
MW276.16 g/mol
LogP-1.46
Rot. Bonds2

About 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid

2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid (PubChem CID 4281403) has the molecular formula C10H4N4O6 and a molecular weight of 276.16 g/mol. Its IUPAC name is 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid.

Molecular Properties

Compound Name2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid
PubChem CID4281403
Molecular FormulaC10H4N4O6
Molecular Weight276.16 g/mol
Exact Mass276.01
IUPAC Name2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid
SMILESO=C(O)c1ncn2c(=O)c3c(C(=O)O)ncn3c(=O)c12
InChIInChI=1S/C10H4N4O6/c15-7-6-4(10(19)20)12-2-14(6)8(16)5-3(9(17)18)11-1-13(5)7/h1-2H,(H,17,18)(H,19,20)
InChIKeyQLKMAJLWDKHCKY-UHFFFAOYSA-N
XLogP-1.46
TPSA143.34 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 5-1.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid?
The IUPAC name of 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid (CID 4281403) is 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid.
What is the SMILES notation for 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid?
The canonical SMILES for 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid is O=C(O)c1ncn2c(=O)c3c(C(=O)O)ncn3c(=O)c12.
What is the InChIKey of 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid?
The InChIKey is QLKMAJLWDKHCKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H4N4O6/c15-7-6-4(10(19)20)12-2-14(6)8(16)5-3(9(17)18)11-1-13(5)7/h1-2H,(H,17,18)(H,19,20).
What are the key properties of 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid?
2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid has a molecular weight of 276.16 g/mol, XLogP of -1.46, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,8-dioxo-1,5,7,11-tetrazatricyclo[7.3.0.03,7]dodeca-3,5,9,11-tetraene-4,10-dicarboxylic acid is sourced from PubChem (CID 4281403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).