methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

C15H15Cl2NO4 — CID 2901039

IUPACmethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C15H15Cl2NO4/c1-7(2)4-12(15(21)22-3)18-13(19)8-5-10(16)11(17)6-9(8)14(18)20/h5-7,12H,4H2,1-3H3
InChIKeyPRVDLNMVFACIEZ-UHFFFAOYSA-N
MW344.19 g/mol
LogP3.18
Rot. Bonds4

About methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate

methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (PubChem CID 2901039) has the molecular formula C15H15Cl2NO4 and a molecular weight of 344.19 g/mol. Its IUPAC name is methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.

Molecular Properties

Compound Namemethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
PubChem CID2901039
Molecular FormulaC15H15Cl2NO4
Molecular Weight344.19 g/mol
Exact Mass343.04
IUPAC Namemethyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate
SMILESCOC(=O)C(CC(C)C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C15H15Cl2NO4/c1-7(2)4-12(15(21)22-3)18-13(19)8-5-10(16)11(17)6-9(8)14(18)20/h5-7,12H,4H2,1-3H3
InChIKeyPRVDLNMVFACIEZ-UHFFFAOYSA-N
XLogP3.18
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.19
LogP ≤ 53.18
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 methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The IUPAC name of methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate (CID 2901039) is methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate.
What is the SMILES notation for methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The canonical SMILES for methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is COC(=O)C(CC(C)C)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
The InChIKey is PRVDLNMVFACIEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15Cl2NO4/c1-7(2)4-12(15(21)22-3)18-13(19)8-5-10(16)11(17)6-9(8)14(18)20/h5-7,12H,4H2,1-3H3.
What are the key properties of methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate?
methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate has a molecular weight of 344.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoate is sourced from PubChem (CID 2901039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).