2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid

C14H13NO5 — CID 103551454

IUPAC2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13NO5/c16-9-3-4-11(10(6-9)14(19)20)15-12(17)7-1-2-8(5-7)13(15)18/h3-4,6-8,16H,1-2,5H2,(H,19,20)
InChIKeyDWTGWZQYHQLYAY-UHFFFAOYSA-N
MW275.26 g/mol
LogP1.38
Rot. Bonds2

About 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid

2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid (PubChem CID 103551454) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
PubChem CID103551454
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Name2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)C2CCC(C2)C1=O
InChIInChI=1S/C14H13NO5/c16-9-3-4-11(10(6-9)14(19)20)15-12(17)7-1-2-8(5-7)13(15)18/h3-4,6-8,16H,1-2,5H2,(H,19,20)
InChIKeyDWTGWZQYHQLYAY-UHFFFAOYSA-N
XLogP1.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 51.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

5-amino-2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 103551350
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406042
2-(1,3-dioxoisoindol-2-yl)-5-hydroxybenzoic acid
CID 61406083
2-[13-(2-carboxy-4-hydroxyphenyl)-5,7,12,14-tetraoxo-6,13-diazatetracyclo[6.6.2.04,16.011,15]hexadeca-1(15),2,4(16),8,10-pentaen-6-yl]-5-hydroxybenzoic acid
CID 102524592
2-(azepan-1-yl)-5-hydroxybenzoic acid
CID 12784733
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)-5-methylbenzoic acid
CID 24704479
azanium 2-carboxy-4-hydroxyphenolate
CID 54715378
2-(3,4-dimethyl-2,5-dioxopyrrolidin-1-yl)-5-fluorobenzoic acid
CID 103499583
2-[4-(azidomethyl)-2-oxopyrrolidin-1-yl]-5-hydroxybenzoic acid
CID 168657961
4-hydroxyphthalic acid;hydrate
CID 171991193
3-(4-bromonaphthalen-1-yl)-3-azabicyclo[3.2.1]octane-2,4-dione
CID 103551968
2,5-dihydroxybenzoic acid;dihydrate
CID 140769659

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid?
The IUPAC name of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid (CID 103551454) is 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1N1C(=O)C2CCC(C2)C1=O.
What is the InChIKey of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid?
The InChIKey is DWTGWZQYHQLYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c16-9-3-4-11(10(6-9)14(19)20)15-12(17)7-1-2-8(5-7)13(15)18/h3-4,6-8,16H,1-2,5H2,(H,19,20).
What are the key properties of 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid?
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid has a molecular weight of 275.26 g/mol, XLogP of 1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-hydroxybenzoic acid is sourced from PubChem (CID 103551454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).