4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

C13H11NO5 — CID 102689237

IUPAC4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C13H11NO5/c15-11-9-5-6-10(19-9)12(16)14(11)8-3-1-7(2-4-8)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyNBFWDOXVQCFULA-UHFFFAOYSA-N
MW261.23 g/mol
LogP0.81
Rot. Bonds2

About 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid

4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (PubChem CID 102689237) has the molecular formula C13H11NO5 and a molecular weight of 261.23 g/mol. Its IUPAC name is 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.

Molecular Properties

Compound Name4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
PubChem CID102689237
Molecular FormulaC13H11NO5
Molecular Weight261.23 g/mol
Exact Mass261.06
IUPAC Name4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)C3CCC(O3)C2=O)cc1
InChIInChI=1S/C13H11NO5/c15-11-9-5-6-10(19-9)12(16)14(11)8-3-1-7(2-4-8)13(17)18/h1-4,9-10H,5-6H2,(H,17,18)
InChIKeyNBFWDOXVQCFULA-UHFFFAOYSA-N
XLogP0.81
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.23
LogP ≤ 50.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The IUPAC name of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid (CID 102689237) is 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid.
What is the SMILES notation for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The canonical SMILES for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is O=C(O)c1ccc(N2C(=O)C3CCC(O3)C2=O)cc1.
What is the InChIKey of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
The InChIKey is NBFWDOXVQCFULA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO5/c15-11-9-5-6-10(19-9)12(16)14(11)8-3-1-7(2-4-8)13(17)18/h1-4,9-10H,5-6H2,(H,17,18).
What are the key properties of 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid?
4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid has a molecular weight of 261.23 g/mol, XLogP of 0.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid is sourced from PubChem (CID 102689237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).