2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid

C15H13NO5 — CID 61406042

IUPAC2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H13NO5/c17-8-5-6-12(11(7-8)15(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2,(H,20,21)
InChIKeyOYDZHOFVJQBONS-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.55
Rot. Bonds2

About 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid

2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid (PubChem CID 61406042) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
PubChem CID61406042
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid
SMILESO=C(O)c1cc(O)ccc1N1C(=O)C2CC=CCC2C1=O
InChIInChI=1S/C15H13NO5/c17-8-5-6-12(11(7-8)15(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2,(H,20,21)
InChIKeyOYDZHOFVJQBONS-UHFFFAOYSA-N
XLogP1.55
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.55
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid (CID 61406042) is 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid is O=C(O)c1cc(O)ccc1N1C(=O)C2CC=CCC2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid?
The InChIKey is OYDZHOFVJQBONS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-8-5-6-12(11(7-8)15(20)21)16-13(18)9-3-1-2-4-10(9)14(16)19/h1-2,5-7,9-10,17H,3-4H2,(H,20,21).
What are the key properties of 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid?
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.55, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-5-hydroxybenzoic acid is sourced from PubChem (CID 61406042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).