2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid

C13H9Cl2NO6 — CID 2900250

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C13H9Cl2NO6/c14-7-3-5-6(4-8(7)15)12(20)16(11(5)19)9(13(21)22)1-2-10(17)18/h3-4,9H,1-2H2,(H,17,18)(H,21,22)
InChIKeyUTMJXEKDVRCFOE-UHFFFAOYSA-N
MW346.12 g/mol
LogP1.91
Rot. Bonds5

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid (PubChem CID 2900250) has the molecular formula C13H9Cl2NO6 and a molecular weight of 346.12 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
PubChem CID2900250
Molecular FormulaC13H9Cl2NO6
Molecular Weight346.12 g/mol
Exact Mass344.98
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C13H9Cl2NO6/c14-7-3-5-6(4-8(7)15)12(20)16(11(5)19)9(13(21)22)1-2-10(17)18/h3-4,9H,1-2H2,(H,17,18)(H,21,22)
InChIKeyUTMJXEKDVRCFOE-UHFFFAOYSA-N
XLogP1.91
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.12
LogP ≤ 51.91
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-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid (CID 2900250) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The InChIKey is UTMJXEKDVRCFOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO6/c14-7-3-5-6(4-8(7)15)12(20)16(11(5)19)9(13(21)22)1-2-10(17)18/h3-4,9H,1-2H2,(H,17,18)(H,21,22).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid has a molecular weight of 346.12 g/mol, XLogP of 1.91, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 2900250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).