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

C16H13NO4 — CID 167333136

IUPAC4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3=C(C2=O)C2CCC3C2)cc1
InChIInChI=1S/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h3-6,9-10H,1-2,7H2,(H,20,21)
InChIKeyVVXCCADAZFPWBS-UHFFFAOYSA-N
MW283.28 g/mol
LogP1.98
Rot. Bonds2

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

4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid (PubChem CID 167333136) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid.

Molecular Properties

Compound Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid
PubChem CID167333136
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3=C(C2=O)C2CCC3C2)cc1
InChIInChI=1S/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h3-6,9-10H,1-2,7H2,(H,20,21)
InChIKeyVVXCCADAZFPWBS-UHFFFAOYSA-N
XLogP1.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid?
The IUPAC name of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid (CID 167333136) is 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid.
What is the SMILES notation for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid?
The canonical SMILES for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3=C(C2=O)C2CCC3C2)cc1.
What is the InChIKey of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid?
The InChIKey is VVXCCADAZFPWBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c18-14-12-9-1-2-10(7-9)13(12)15(19)17(14)11-5-3-8(4-6-11)16(20)21/h3-6,9-10H,1-2,7H2,(H,20,21).
What are the key properties of 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid?
4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid has a molecular weight of 283.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-2(6)-en-4-yl)benzoic acid is sourced from PubChem (CID 167333136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).