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

C14H13Cl2NO4 — CID 4281515

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-2-3-4-11(14(20)21)17-12(18)7-5-9(15)10(16)6-8(7)13(17)19/h5-6,11H,2-4H2,1H3,(H,20,21)
InChIKeyFXRCZRGLSYJBKZ-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.23
Rot. Bonds5

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

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid (PubChem CID 4281515) has the molecular formula C14H13Cl2NO4 and a molecular weight of 330.17 g/mol. Its IUPAC name is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid
PubChem CID4281515
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid
SMILESCCCCC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-2-3-4-11(14(20)21)17-12(18)7-5-9(15)10(16)6-8(7)13(17)19/h5-6,11H,2-4H2,1H3,(H,20,21)
InChIKeyFXRCZRGLSYJBKZ-UHFFFAOYSA-N
XLogP3.23
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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)hexanoic acid?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid (CID 4281515) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid is CCCCC(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)hexanoic acid?
The InChIKey is FXRCZRGLSYJBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-2-3-4-11(14(20)21)17-12(18)7-5-9(15)10(16)6-8(7)13(17)19/h5-6,11H,2-4H2,1H3,(H,20,21).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid has a molecular weight of 330.17 g/mol, XLogP of 3.23, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoic acid is sourced from PubChem (CID 4281515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).