2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

C12H13N3O6 — CID 91508474

IUPAC2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCNCC1C2O
InChIInChI=1S/C12H13N3O6/c16-8-5(12(20)21)4-15-7(9(8)17)11(19)14-2-1-13-3-6(14)10(15)18/h4,6,10,13,17-18H,1-3H2,(H,20,21)
InChIKeyZVGXSGVBWGLXGU-UHFFFAOYSA-N
MW295.25 g/mol
LogP-1.83
Rot. Bonds1

About 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid

2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (PubChem CID 91508474) has the molecular formula C12H13N3O6 and a molecular weight of 295.25 g/mol. Its IUPAC name is 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.

Molecular Properties

Compound Name2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
PubChem CID91508474
Molecular FormulaC12H13N3O6
Molecular Weight295.25 g/mol
Exact Mass295.08
IUPAC Name2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
SMILESO=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCNCC1C2O
InChIInChI=1S/C12H13N3O6/c16-8-5(12(20)21)4-15-7(9(8)17)11(19)14-2-1-13-3-6(14)10(15)18/h4,6,10,13,17-18H,1-3H2,(H,20,21)
InChIKeyZVGXSGVBWGLXGU-UHFFFAOYSA-N
XLogP-1.83
TPSA132.10 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.25
LogP ≤ 5-1.83
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

1-cyclopropyl-6-fluoro-7-(2-hydroxypiperazin-1-yl)-4-oxoquinoline-3-carboxylic acid
CID 170455523
2-(cyclohexylmethyl)-4,9-dihydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91284141
(3S,6S)-11-hydroxy-6-methyl-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91208249
9-hydroxy-2,3-dimethyl-4-(morpholin-4-ylmethyl)-1,8-dioxo-4H-pyrido[1,2-d][1,2,4]triazine-7-carboxylic acid
CID 91308702
carbonic acid;1-methyl-2,5,6,7,8,8a-hexahydro-1H-imidazo[1,5-a]pyrazin-3-one
CID 161407839
(4S)-4-benzhydryl-2-(carboxymethyl)-9-hydroxy-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 70368565
(1R,10S,13S)-6-hydroxy-3'-methoxy-10-methyl-5,8-dioxospiro[2,9-diazatricyclo[7.4.1.02,7]tetradeca-3,6-diene-13,5'-4H-1,2-oxazole]-4-carboxylic acid
CID 169314920
(3R,5S)-5-ethyl-11-hydroxy-9,12-dioxo-4-oxa-1,8-diazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid
CID 91565419
3,9-dihydroxy-2-(3-methoxypropyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 90869095
9-hydroxy-2-(2-hydroxyethyl)-1,8-dioxo-3,4-dihydropyrido[1,2-a]pyrazine-7-carboxylic acid
CID 91540634
1-cyclopropyl-6-fluoro-8-methoxy-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 21087441
1-tert-butyl-6-fluoro-4-oxo-7-(2-phenylpiperazin-1-yl)quinoline-3-carboxylic acid
CID 22160624

Frequently Asked Questions

What is the IUPAC name of 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The IUPAC name of 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid (CID 91508474) is 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid.
What is the SMILES notation for 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The canonical SMILES for 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is O=C(O)c1cn2c(c(O)c1=O)C(=O)N1CCNCC1C2O.
What is the InChIKey of 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
The InChIKey is ZVGXSGVBWGLXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O6/c16-8-5(12(20)21)4-15-7(9(8)17)11(19)14-2-1-13-3-6(14)10(15)18/h4,6,10,13,17-18H,1-3H2,(H,20,21).
What are the key properties of 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid?
2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid has a molecular weight of 295.25 g/mol, XLogP of -1.83, 1 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,11-dihydroxy-9,12-dioxo-1,5,8-triazatricyclo[8.4.0.03,8]tetradeca-10,13-diene-13-carboxylic acid is sourced from PubChem (CID 91508474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).