4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid

C15H13NO4 — CID 702292

IUPAC4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,5-8,11-12H,3-4H2,(H,19,20)/t11-,12+
InChIKeyXELUDRMLYBRSSE-TXEJJXNPSA-N
MW271.27 g/mol
LogP1.84
Rot. Bonds2

About 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid

4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid (PubChem CID 702292) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
PubChem CID702292
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid
SMILESO=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1
InChIInChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,5-8,11-12H,3-4H2,(H,19,20)/t11-,12+
InChIKeyXELUDRMLYBRSSE-TXEJJXNPSA-N
XLogP1.84
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

p-Acetamidobenzoic acid
CID 19266
4-(Dimethylamino)benzoic acid
CID 12092
4-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 351361
Benzoic acid, 4-(diethylamino)-
CID 79480
3-(2,5-Dioxopyrrolidin-1-yl)benzoic acid
CID 692331
4-(4-Oxo-2-sulfanylidene-1,3-thiazolidin-3-yl)benzoic acid
CID 233538
3-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 3240794
3-(2,5-Dihydro-2,5-dioxo(1H)-pyrrole-1-yl)benzoic acid
CID 86926
4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)benzoic acid
CID 246499
Ethyl 4-maleimidobenzoate
CID 286520
4-(2-Oxopyrrolidin-1-yl)benzoic acid
CID 773130
4-(5-nitro-1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)benzoic acid
CID 746816

Frequently Asked Questions

What is the IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The IUPAC name of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid (CID 702292) is 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid.
What is the SMILES notation for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The canonical SMILES for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid is O=C(O)c1ccc(N2C(=O)[C@H]3CC=CC[C@H]3C2=O)cc1.
What is the InChIKey of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
The InChIKey is XELUDRMLYBRSSE-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H13NO4/c17-13-11-3-1-2-4-12(11)14(18)16(13)10-7-5-9(6-8-10)15(19)20/h1-2,5-8,11-12H,3-4H2,(H,19,20)/t11-,12+.
What are the key properties of 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid?
4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid has a molecular weight of 271.27 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aR,7aS)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]benzoic acid is sourced from PubChem (CID 702292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).