5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid

C17H13NO6 — CID 2832551

IUPAC5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C17H13NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h1-2,4-8,12-13H,3H2,(H,21,22)(H,23,24)
InChIKeyJOQBGFKVMFUNCX-UHFFFAOYSA-N
MW327.29 g/mol
LogP1.39
Rot. Bonds3

About 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid

5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid (PubChem CID 2832551) has the molecular formula C17H13NO6 and a molecular weight of 327.29 g/mol. Its IUPAC name is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid.

Molecular Properties

Compound Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
PubChem CID2832551
Molecular FormulaC17H13NO6
Molecular Weight327.29 g/mol
Exact Mass327.07
IUPAC Name5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid
SMILESO=C(O)c1cc(C(=O)O)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1
InChIInChI=1S/C17H13NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h1-2,4-8,12-13H,3H2,(H,21,22)(H,23,24)
InChIKeyJOQBGFKVMFUNCX-UHFFFAOYSA-N
XLogP1.39
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.29
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-[(1R,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]-5-[(1S,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 99733602
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
4-[(1R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 91653720
5-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzene-1,3-dicarboxylic acid
CID 19181197
(1S,2S,6R,7R)-4-(3,5-dimethylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 812183
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
3-[(1S,2R,6S,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoate
CID 18389050
(1R,2R,6R,7R)-4-(3-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 124713521
(1R,2S,6R,7S)-4-[3-[(1R,2S,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 99723273
(1R,2S,6S,7R)-4-[3-[(1R,2R,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]phenyl]-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 98118776
4-[(1S,2R,6R,7S)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 6354010
4-(3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl)benzoic acid
CID 2859933

Frequently Asked Questions

What is the IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid?
The IUPAC name of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid (CID 2832551) is 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid.
What is the SMILES notation for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid?
The canonical SMILES for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid is O=C(O)c1cc(C(=O)O)cc(N2C(=O)C3C4C=CC(C4)C3C2=O)c1.
What is the InChIKey of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid?
The InChIKey is JOQBGFKVMFUNCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO6/c19-14-12-7-1-2-8(3-7)13(12)15(20)18(14)11-5-9(16(21)22)4-10(6-11)17(23)24/h1-2,4-8,12-13H,3H2,(H,21,22)(H,23,24).
What are the key properties of 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid?
5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid has a molecular weight of 327.29 g/mol, XLogP of 1.39, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzene-1,3-dicarboxylic acid is sourced from PubChem (CID 2832551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).