8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid

C12H13N3O3 — CID 114514419

IUPAC8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c3c(nc12)CCCCC3
InChIInChI=1S/C12H13N3O3/c16-11-7-4-2-1-3-5-9(7)14-10-8(12(17)18)6-13-15(10)11/h6,13H,1-5H2,(H,17,18)
InChIKeyIBZOOOYNHPUWRE-UHFFFAOYSA-N
MW247.25 g/mol
LogP0.99
Rot. Bonds1

About 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid

8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid (PubChem CID 114514419) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid.

Molecular Properties

Compound Name8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
PubChem CID114514419
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid
SMILESO=C(O)c1c[nH]n2c(=O)c3c(nc12)CCCCC3
InChIInChI=1S/C12H13N3O3/c16-11-7-4-2-1-3-5-9(7)14-10-8(12(17)18)6-13-15(10)11/h6,13H,1-5H2,(H,17,18)
InChIKeyIBZOOOYNHPUWRE-UHFFFAOYSA-N
XLogP0.99
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid with MolForge

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Related Compounds

N-(4-chlorophenyl)-2-oxo-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-triene-10-carboxamide
CID 50768718
3-isocyano-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 123842621
N-(3-methylphenyl)-9-oxo-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazoline-3-carboxamide
CID 46295691
10-(2-fluorophenyl)-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 82274102
3-methyl-2-(4-methylphenyl)-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 656272
2-methyl-5,6,7,8-tetrahydroquinoline-4-carboxylic acid
CID 82184060
N-(2-oxo-1,8,10,12-tetrazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-11-yl)-2-phenylacetamide
CID 6461169
5-ethyl-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-trien-8-one
CID 104621296
11-methyl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-3(7),8,10-trien-2-one
CID 3613608
2-pyridin-3-yl-5,6,7,8-tetrahydro-1H-[1,2,4]triazolo[5,1-b]quinazolin-9-one
CID 6498209
2,4,8-triazatricyclo[8.5.0.03,8]pentadeca-1(10),2-dien-9-one
CID 136923897
2-propan-2-yl-5,6,7,8-tetrahydro-1H-pyrazolo[5,1-b]quinazolin-9-one
CID 113433916

Frequently Asked Questions

What is the IUPAC name of 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid?
The IUPAC name of 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid (CID 114514419) is 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid.
What is the SMILES notation for 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid?
The canonical SMILES for 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid is O=C(O)c1c[nH]n2c(=O)c3c(nc12)CCCCC3.
What is the InChIKey of 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid?
The InChIKey is IBZOOOYNHPUWRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c16-11-7-4-2-1-3-5-9(7)14-10-8(12(17)18)6-13-15(10)11/h6,13H,1-5H2,(H,17,18).
What are the key properties of 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid?
8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid has a molecular weight of 247.25 g/mol, XLogP of 0.99, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-2,6,7-triazatricyclo[7.5.0.03,7]tetradeca-1(9),2,4-triene-4-carboxylic acid is sourced from PubChem (CID 114514419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).