3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid

C15H11NO5 — CID 6542854

IUPAC3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c1
InChIInChI=1S/C15H11NO5/c17-13-11-9-4-5-10(21-9)12(11)14(18)16(13)8-3-1-2-7(6-8)15(19)20/h1-6,9-12H,(H,19,20)/t9-,10+,11-,12-/m0/s1
InChIKeyMUHIAPVVBHYELA-USZNOCQGSA-N
MW285.26 g/mol
LogP0.83
Rot. Bonds2

About 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid

3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid (PubChem CID 6542854) has the molecular formula C15H11NO5 and a molecular weight of 285.26 g/mol. Its IUPAC name is 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
PubChem CID6542854
Molecular FormulaC15H11NO5
Molecular Weight285.26 g/mol
Exact Mass285.06
IUPAC Name3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
SMILESO=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c1
InChIInChI=1S/C15H11NO5/c17-13-11-9-4-5-10(21-9)12(11)14(18)16(13)8-3-1-2-7(6-8)15(19)20/h1-6,9-12H,(H,19,20)/t9-,10+,11-,12-/m0/s1
InChIKeyMUHIAPVVBHYELA-USZNOCQGSA-N
XLogP0.83
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.83
H-Bond Donors ≤ 51
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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Related Compounds

3-[(3aR,4S,7S,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid
CID 98070646
3-[10-(3-carboxyphenyl)-3,5,9,11-tetraoxo-4,10-diazatetracyclo[5.5.2.02,6.08,12]tetradec-13-en-4-yl]benzoic acid
CID 2837503
3-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)benzoic acid
CID 2831238
3-[(1S,2S,6S,7R)-3,5-dioxo-4-azatricyclo[5.2.2.02,6]undec-8-en-4-yl]benzoic acid
CID 11888717
(3aS,4R,7R,7aS)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98171097
(3aR,4S,7S,7aR)-2-(3-bromophenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98068442
(3aR,4S,7S,7aR)-2-(3-methylphenyl)-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 98049228
3-[(1S,2S,6S,7S)-3,5-dioxo-10-propan-2-ylidene-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl]benzoic acid
CID 98198582
3-[(3aR,4R,7R,7aS)-7-methyl-1,3-dioxo-4,7a-dihydro-3aH-4,7-epoxyisoindol-2-yl]benzoic acid
CID 18389497
5-[(3aR,4R,7R,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]-2-chlorobenzoic acid
CID 99733065
3-(2,4-dioxo-3-azabicyclo[3.1.0]hexan-3-yl)benzoic acid
CID 54918750
2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl)phenyl]-3a,4,7,7a-tetrahydro-4,7-epoxyisoindole-1,3-dione
CID 59018506

Frequently Asked Questions

What is the IUPAC name of 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid?
The IUPAC name of 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid (CID 6542854) is 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid.
What is the SMILES notation for 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid?
The canonical SMILES for 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid is O=C(O)c1cccc(N2C(=O)[C@@H]3[C@@H](C2=O)[C@H]2C=C[C@@H]3O2)c1.
What is the InChIKey of 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid?
The InChIKey is MUHIAPVVBHYELA-USZNOCQGSA-N. The full InChI is InChI=1S/C15H11NO5/c17-13-11-9-4-5-10(21-9)12(11)14(18)16(13)8-3-1-2-7(6-8)15(19)20/h1-6,9-12H,(H,19,20)/t9-,10+,11-,12-/m0/s1.
What are the key properties of 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid?
3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid has a molecular weight of 285.26 g/mol, XLogP of 0.83, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3aR,4S,7R,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydro-4,7-epoxyisoindol-2-yl]benzoic acid is sourced from PubChem (CID 6542854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).