5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid

C17H14N2O5 — CID 21250930

IUPAC5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C17H14N2O5/c18-13(20)8-7-12(17(23)24)19-15(21)11-6-5-9-3-1-2-4-10(9)14(11)16(19)22/h1-6,12H,7-8H2,(H2,18,20)(H,23,24)
InChIKeyVIKHJADZISQYKC-UHFFFAOYSA-N
MW326.31 g/mol
LogP1.15
Rot. Bonds5

About 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid

5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid (PubChem CID 21250930) has the molecular formula C17H14N2O5 and a molecular weight of 326.31 g/mol. Its IUPAC name is 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
PubChem CID21250930
Molecular FormulaC17H14N2O5
Molecular Weight326.31 g/mol
Exact Mass326.09
IUPAC Name5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid
SMILESNC(=O)CCC(C(=O)O)N1C(=O)c2ccc3ccccc3c2C1=O
InChIInChI=1S/C17H14N2O5/c18-13(20)8-7-12(17(23)24)19-15(21)11-6-5-9-3-1-2-4-10(9)14(11)16(19)22/h1-6,12H,7-8H2,(H2,18,20)(H,23,24)
InChIKeyVIKHJADZISQYKC-UHFFFAOYSA-N
XLogP1.15
TPSA117.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.31
LogP ≤ 51.15
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 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid?
The IUPAC name of 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid (CID 21250930) is 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid.
What is the SMILES notation for 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid?
The canonical SMILES for 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid is NC(=O)CCC(C(=O)O)N1C(=O)c2ccc3ccccc3c2C1=O.
What is the InChIKey of 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid?
The InChIKey is VIKHJADZISQYKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5/c18-13(20)8-7-12(17(23)24)19-15(21)11-6-5-9-3-1-2-4-10(9)14(11)16(19)22/h1-6,12H,7-8H2,(H2,18,20)(H,23,24).
What are the key properties of 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid?
5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid has a molecular weight of 326.31 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(1,3-dioxobenzo[e]isoindol-2-yl)-5-oxopentanoic acid is sourced from PubChem (CID 21250930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).