2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid

C13H7Cl4NO6 — CID 2902838

IUPAC2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H7Cl4NO6/c14-7-5-6(8(15)10(17)9(7)16)12(22)18(11(5)21)3(13(23)24)1-2-4(19)20/h3H,1-2H2,(H,19,20)(H,23,24)
InChIKeyHMHCAARMFSEIIZ-UHFFFAOYSA-N
MW415.01 g/mol
LogP3.21
Rot. Bonds5

About 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid

2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid (PubChem CID 2902838) has the molecular formula C13H7Cl4NO6 and a molecular weight of 415.01 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
PubChem CID2902838
Molecular FormulaC13H7Cl4NO6
Molecular Weight415.01 g/mol
Exact Mass412.90
IUPAC Name2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C13H7Cl4NO6/c14-7-5-6(8(15)10(17)9(7)16)12(22)18(11(5)21)3(13(23)24)1-2-4(19)20/h3H,1-2H2,(H,19,20)(H,23,24)
InChIKeyHMHCAARMFSEIIZ-UHFFFAOYSA-N
XLogP3.21
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.01
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The IUPAC name of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid (CID 2902838) is 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The canonical SMILES for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O.
What is the InChIKey of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
The InChIKey is HMHCAARMFSEIIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H7Cl4NO6/c14-7-5-6(8(15)10(17)9(7)16)12(22)18(11(5)21)3(13(23)24)1-2-4(19)20/h3H,1-2H2,(H,19,20)(H,23,24).
What are the key properties of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid?
2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid has a molecular weight of 415.01 g/mol, XLogP of 3.21, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)pentanedioic acid is sourced from PubChem (CID 2902838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).