2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid

C14H13Cl2NO4 — CID 2901491

IUPAC2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21)
InChIKeyTWODTUQFHQPSOV-UHFFFAOYSA-N
MW330.17 g/mol
LogP3.09
Rot. Bonds4

About 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid

2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid (PubChem CID 2901491) 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)-4-methylpentanoic acid.

Molecular Properties

Compound Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
PubChem CID2901491
Molecular FormulaC14H13Cl2NO4
Molecular Weight330.17 g/mol
Exact Mass329.02
IUPAC Name2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21)
InChIKeyTWODTUQFHQPSOV-UHFFFAOYSA-N
XLogP3.09
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.17
LogP ≤ 53.09
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)-4-methylpentanoic acid?
The IUPAC name of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid (CID 2901491) is 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid.
What is the SMILES notation for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid?
The canonical SMILES for 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid is CC(C)CC(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)-4-methylpentanoic acid?
The InChIKey is TWODTUQFHQPSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2NO4/c1-6(2)3-11(14(20)21)17-12(18)7-4-9(15)10(16)5-8(7)13(17)19/h4-6,11H,3H2,1-2H3,(H,20,21).
What are the key properties of 2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid?
2-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-4-methylpentanoic acid has a molecular weight of 330.17 g/mol, XLogP of 3.09, 4 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)-4-methylpentanoic acid is sourced from PubChem (CID 2901491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).