4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid

C18H16N2O5 — CID 4099463

IUPAC4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h1-6,10-11,14-15H,7-8H2,(H,19,21)(H,24,25)
InChIKeyRFPKWAJKRSWJOD-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.13
Rot. Bonds4

About 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid

4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid (PubChem CID 4099463) has the molecular formula C18H16N2O5 and a molecular weight of 340.34 g/mol. Its IUPAC name is 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid
PubChem CID4099463
Molecular FormulaC18H16N2O5
Molecular Weight340.34 g/mol
Exact Mass340.11
IUPAC Name4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(C(=O)O)cc1
InChIInChI=1S/C18H16N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h1-6,10-11,14-15H,7-8H2,(H,19,21)(H,24,25)
InChIKeyRFPKWAJKRSWJOD-UHFFFAOYSA-N
XLogP1.13
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.13
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'}

Analyze 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid with MolForge

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Related Compounds

4-({[2,4-Dioxo-5-(3-phenyl-2-propen-1-ylidene)-1,3-thiazolidin-3-yl]acetyl}amino)benzoic acid
CID 1348255
4-[4-[(5E)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348328
4-({4-[5-(2-Methyl-3-phenyl-2-propen-1-ylidene)-2,4-dioxo-1,3-thiazolidin-3-yl]butanoyl}amino)benzoic acid
CID 1566291
Methyl 4-[[2-(2,5-dioxopyrrolidin-1-yl)acetyl]amino]benzoate
CID 2083989
ethyl 3-{[(1,3-dioxo-1,3,3a,4,7,7a-hexahydro-2H-4,7-methanoisoindol-2-yl)acetyl]amino}benzoate
CID 3241336
methyl 4-{[3-(1,3-dioxooctahydro-2H-4,7-methanoisoindol-2-yl)propanoyl]amino}benzoate
CID 2924545
4-[(1-Benzyl-2,5-dioxopyrrolidin-3-yl)amino]benzoic acid
CID 4678779
4-[({(5Z)-2,4-dioxo-5-[(2E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl}acetyl)amino]benzoic acid
CID 1348256
4-[4-[(5Z)-2,4-dioxo-5-[(E)-3-phenylprop-2-enylidene]-1,3-thiazolidin-3-yl]butanoylamino]benzoic acid
CID 1348329
4-[[(2S,3S)-1-[4-[(1S)-1-amino-2-fluoroethyl]cyclohexanecarbonyl]-3-cyclohexylpyrrolidine-2-carbonyl]amino]benzoic acid
CID 118100947
Ethyl 4-[2-(2,5-dioxopyrrolidin-1-YL)acetamido]benzoate
CID 1345472
4-[2-(2,4-Dioxo-thiazolidin-3-yl)-acetylamino]-benzoic acid
CID 652323

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid?
The IUPAC name of 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid (CID 4099463) is 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)C2C3C=CC(C3)C2C1=O)Nc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid?
The InChIKey is RFPKWAJKRSWJOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5/c21-13(19-12-5-3-9(4-6-12)18(24)25)8-20-16(22)14-10-1-2-11(7-10)15(14)17(20)23/h1-6,10-11,14-15H,7-8H2,(H,19,21)(H,24,25).
What are the key properties of 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid?
4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid has a molecular weight of 340.34 g/mol, XLogP of 1.13, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 4099463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).