2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid

C17H18N2O5 — CID 2899675

IUPAC2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H18N2O5/c20-14(18-13-8-4-3-7-12(13)17(23)24)9-19-15(21)10-5-1-2-6-11(10)16(19)22/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,20)(H,23,24)
InChIKeyKAEXJJMMNBOFHI-UHFFFAOYSA-N
MW330.34 g/mol
LogP1.50
Rot. Bonds4

About 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid

2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid (PubChem CID 2899675) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid
PubChem CID2899675
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid
SMILESO=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)O
InChIInChI=1S/C17H18N2O5/c20-14(18-13-8-4-3-7-12(13)17(23)24)9-19-15(21)10-5-1-2-6-11(10)16(19)22/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,20)(H,23,24)
InChIKeyKAEXJJMMNBOFHI-UHFFFAOYSA-N
XLogP1.50
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 51.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid?
The IUPAC name of 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid (CID 2899675) is 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid?
The canonical SMILES for 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid is O=C(CN1C(=O)C2CCCCC2C1=O)Nc1ccccc1C(=O)O.
What is the InChIKey of 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid?
The InChIKey is KAEXJJMMNBOFHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O5/c20-14(18-13-8-4-3-7-12(13)17(23)24)9-19-15(21)10-5-1-2-6-11(10)16(19)22/h3-4,7-8,10-11H,1-2,5-6,9H2,(H,18,20)(H,23,24).
What are the key properties of 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid?
2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid has a molecular weight of 330.34 g/mol, XLogP of 1.50, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)acetyl]amino]benzoic acid is sourced from PubChem (CID 2899675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).