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

C17H15NO4 — CID 3242871

IUPAC2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
SMILESCC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)
InChIKeyYVSRNXBYRZALSN-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.09
Rot. Bonds2

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

2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid (PubChem CID 3242871) has the molecular formula C17H15NO4 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid.

Molecular Properties

Compound Name2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
PubChem CID3242871
Molecular FormulaC17H15NO4
Molecular Weight297.31 g/mol
Exact Mass297.10
IUPAC Name2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
SMILESCC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1
InChIInChI=1S/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21)
InChIKeyYVSRNXBYRZALSN-UHFFFAOYSA-N
XLogP2.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid?
The IUPAC name of 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid (CID 3242871) is 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid.
What is the SMILES notation for 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid?
The canonical SMILES for 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid is CC12C(=O)N(c3ccccc3C(=O)O)C(=O)C1C1C=CC2C1.
What is the InChIKey of 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid?
The InChIKey is YVSRNXBYRZALSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO4/c1-17-10-7-6-9(8-10)13(17)14(19)18(16(17)22)12-5-3-2-4-11(12)15(20)21/h2-7,9-10,13H,8H2,1H3,(H,20,21).
What are the key properties of 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid?
2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid has a molecular weight of 297.31 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid is sourced from PubChem (CID 3242871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).