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

C10H3Cl4NO4 — CID 626647

IUPAC2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C10H3Cl4NO4/c11-5-3-4(6(12)8(14)7(5)13)10(19)15(9(3)18)1-2(16)17/h1H2,(H,16,17)
InChIKeyFHIZSYJTTDFYKS-UHFFFAOYSA-N
MW342.95 g/mol
LogP2.98
Rot. Bonds2

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

2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid (PubChem CID 626647) has the molecular formula C10H3Cl4NO4 and a molecular weight of 342.95 g/mol. Its IUPAC name is 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
PubChem CID626647
Molecular FormulaC10H3Cl4NO4
Molecular Weight342.95 g/mol
Exact Mass340.88
IUPAC Name2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid
SMILESO=C(O)CN1C(=O)c2c(Cl)c(Cl)c(Cl)c(Cl)c2C1=O
InChIInChI=1S/C10H3Cl4NO4/c11-5-3-4(6(12)8(14)7(5)13)10(19)15(9(3)18)1-2(16)17/h1H2,(H,16,17)
InChIKeyFHIZSYJTTDFYKS-UHFFFAOYSA-N
XLogP2.98
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.95
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)acetic acid?
The IUPAC name of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid (CID 626647) is 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid.
What is the SMILES notation for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
The canonical SMILES for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid is O=C(O)CN1C(=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)acetic acid?
The InChIKey is FHIZSYJTTDFYKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H3Cl4NO4/c11-5-3-4(6(12)8(14)7(5)13)10(19)15(9(3)18)1-2(16)17/h1H2,(H,16,17).
What are the key properties of 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid?
2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid has a molecular weight of 342.95 g/mol, XLogP of 2.98, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5,6,7-tetrachloro-1,3-dioxoisoindol-2-yl)acetic acid is sourced from PubChem (CID 626647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).