2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid

C15H13NO5 — CID 22292557

IUPAC2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C15H13NO5/c17-13-11-9-5-6-10(21-9)12(11)14(18)16(13)8-4-2-1-3-7(8)15(19)20/h1-4,9-12H,5-6H2,(H,19,20)
InChIKeyMYPAHVFKDWKFOQ-UHFFFAOYSA-N
MW287.27 g/mol
LogP1.05
Rot. Bonds2

About 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid

2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid (PubChem CID 22292557) has the molecular formula C15H13NO5 and a molecular weight of 287.27 g/mol. Its IUPAC name is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid.

Molecular Properties

Compound Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
PubChem CID22292557
Molecular FormulaC15H13NO5
Molecular Weight287.27 g/mol
Exact Mass287.08
IUPAC Name2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid
SMILESO=C(O)c1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O
InChIInChI=1S/C15H13NO5/c17-13-11-9-5-6-10(21-9)12(11)14(18)16(13)8-4-2-1-3-7(8)15(19)20/h1-4,9-12H,5-6H2,(H,19,20)
InChIKeyMYPAHVFKDWKFOQ-UHFFFAOYSA-N
XLogP1.05
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.27
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(1S,2S,6S,7S,8S,9S)-8,9-dihydroxy-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoic acid
CID 98152411
(3aR,4R,7R,7aR)-2-(2-methylsulfanylphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98339947
2-(3-bromo-2-oxopyrrolidin-1-yl)benzoic acid
CID 21076113
2-[(1S,2S,6R,7R)-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]benzoate
CID 11863670
2-(4-cyclopropylpiperazin-1-yl)benzoic acid
CID 28802166
(1R,2S,6S,7S)-4-(2-acetylphenyl)-4-azatricyclo[5.2.1.02,6]dec-8-ene-3,5-dione
CID 11890730
(3aS,4R,7S,7aR)-2-(3-hydroxyphenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 11896551
methyl 2-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoate
CID 98198626
2-[(4S,7R)-1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl]-3-phenylpropanoic acid
CID 59351949
(3aR,4S,7S,7aR)-2-(3-anilinophenyl)-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98222170
2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 44827728
(3aR,4S,7S,7aS)-2-pyrimidin-2-yl-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindole-1,3-dione
CID 98090950

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid?
The IUPAC name of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid (CID 22292557) is 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid.
What is the SMILES notation for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid?
The canonical SMILES for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid is O=C(O)c1ccccc1N1C(=O)C2C3CCC(O3)C2C1=O.
What is the InChIKey of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid?
The InChIKey is MYPAHVFKDWKFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO5/c17-13-11-9-5-6-10(21-9)12(11)14(18)16(13)8-4-2-1-3-7(8)15(19)20/h1-4,9-12H,5-6H2,(H,19,20).
What are the key properties of 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid?
2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid has a molecular weight of 287.27 g/mol, XLogP of 1.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydro-4,7-epoxyisoindol-2-yl)benzoic acid is sourced from PubChem (CID 22292557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).