ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate

C16H17Cl2NO4 — CID 2900260

IUPACethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3
InChIKeyBZSKOVLQLAYBJX-UHFFFAOYSA-N
MW358.22 g/mol
LogP3.71
Rot. Bonds6

About ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate

ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate (PubChem CID 2900260) has the molecular formula C16H17Cl2NO4 and a molecular weight of 358.22 g/mol. Its IUPAC name is ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate.

Molecular Properties

Compound Nameethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
PubChem CID2900260
Molecular FormulaC16H17Cl2NO4
Molecular Weight358.22 g/mol
Exact Mass357.05
IUPAC Nameethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate
SMILESCCCCC(C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3
InChIKeyBZSKOVLQLAYBJX-UHFFFAOYSA-N
XLogP3.71
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.22
LogP ≤ 53.71
H-Bond Donors ≤ 50
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 ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The IUPAC name of ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate (CID 2900260) is ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate.
What is the SMILES notation for ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The canonical SMILES for ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate is CCCCC(C(=O)OCC)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
The InChIKey is BZSKOVLQLAYBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO4/c1-3-5-6-13(16(22)23-4-2)19-14(20)9-7-11(17)12(18)8-10(9)15(19)21/h7-8,13H,3-6H2,1-2H3.
What are the key properties of ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate?
ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate has a molecular weight of 358.22 g/mol, XLogP of 3.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)hexanoate is sourced from PubChem (CID 2900260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).