4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

C13H9NO4 — CID 22417137

IUPAC4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(cccc3c1=O)C(=O)CC2
InChIInChI=1S/C13H9NO4/c15-10-4-5-14-6-9(13(17)18)12(16)8-3-1-2-7(10)11(8)14/h1-3,6H,4-5H2,(H,17,18)
InChIKeyNNJKEBJQXAFACA-UHFFFAOYSA-N
MW243.22 g/mol
LogP1.29
Rot. Bonds1

About 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid

4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (PubChem CID 22417137) has the molecular formula C13H9NO4 and a molecular weight of 243.22 g/mol. Its IUPAC name is 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
PubChem CID22417137
Molecular FormulaC13H9NO4
Molecular Weight243.22 g/mol
Exact Mass243.05
IUPAC Name4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
SMILESO=C(O)c1cn2c3c(cccc3c1=O)C(=O)CC2
InChIInChI=1S/C13H9NO4/c15-10-4-5-14-6-9(13(17)18)12(16)8-3-1-2-7(10)11(8)14/h1-3,6H,4-5H2,(H,17,18)
InChIKeyNNJKEBJQXAFACA-UHFFFAOYSA-N
XLogP1.29
TPSA76.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.22
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13),11-tetraene-11-carboxylic acid
CID 21261005
2-(4-methylpiperazin-1-yl)-4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 70398051
5-oxo-7,8-dihydro-6H-naphthalene-1-carboxylic acid
CID 10397638
8-(4-hydroxyphenyl)-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 23310745
9-oxo-N-[(1S)-1-phenylethyl]-1-azatricyclo[6.3.1.04,12]dodeca-4(12),5,7,10-tetraene-10-carboxamide
CID 92878672
2-(4-azatricyclo[5.3.1.04,11]undeca-1(10),2,7(11),8-tetraen-2-yl)-2-oxoacetic acid
CID 22556838
8-bromo-4-oxo-1-propan-2-ylquinoline-3-carboxylic acid
CID 82252685
8-cyano-1-cyclopropyl-4-oxoquinoline-3-carboxylic acid
CID 19776635
8-chloro-1-[(1R,2S)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylic acid
CID 123158848
12-methyl-4-oxo-8-phenyl-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid
CID 13345733
N-benzyl-4-oxo-1-azatricyclo[7.3.1.05,13]trideca-2,5,7,9(13)-tetraene-3-carboxamide
CID 30132412
8-ethoxy-1-methyl-4-oxoquinoline-3-carboxylic acid
CID 46741603

Frequently Asked Questions

What is the IUPAC name of 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The IUPAC name of 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid (CID 22417137) is 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid.
What is the SMILES notation for 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The canonical SMILES for 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is O=C(O)c1cn2c3c(cccc3c1=O)C(=O)CC2.
What is the InChIKey of 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
The InChIKey is NNJKEBJQXAFACA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO4/c15-10-4-5-14-6-9(13(17)18)12(16)8-3-1-2-7(10)11(8)14/h1-3,6H,4-5H2,(H,17,18).
What are the key properties of 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid?
4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid has a molecular weight of 243.22 g/mol, XLogP of 1.29, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,10-dioxo-1-azatricyclo[7.3.1.05,13]trideca-2,5(13),6,8-tetraene-3-carboxylic acid is sourced from PubChem (CID 22417137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).