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

C14H11Cl2NO5 — CID 157295649

IUPAC4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H11Cl2NO5/c1-6(18)11(2-3-12(19)20)17-13(21)7-4-9(15)10(16)5-8(7)14(17)22/h4-5,11H,2-3H2,1H3,(H,19,20)
InChIKeyFZFCNFYWESDQSM-UHFFFAOYSA-N
MW344.15 g/mol
LogP2.41
Rot. Bonds5

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

4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid (PubChem CID 157295649) has the molecular formula C14H11Cl2NO5 and a molecular weight of 344.15 g/mol. Its IUPAC name is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid.

Molecular Properties

Compound Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
PubChem CID157295649
Molecular FormulaC14H11Cl2NO5
Molecular Weight344.15 g/mol
Exact Mass343.00
IUPAC Name4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid
SMILESCC(=O)C(CCC(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O
InChIInChI=1S/C14H11Cl2NO5/c1-6(18)11(2-3-12(19)20)17-13(21)7-4-9(15)10(16)5-8(7)14(17)22/h4-5,11H,2-3H2,1H3,(H,19,20)
InChIKeyFZFCNFYWESDQSM-UHFFFAOYSA-N
XLogP2.41
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.15
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid?
The IUPAC name of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid (CID 157295649) is 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid.
What is the SMILES notation for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid?
The canonical SMILES for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid is CC(=O)C(CCC(=O)O)N1C(=O)c2cc(Cl)c(Cl)cc2C1=O.
What is the InChIKey of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid?
The InChIKey is FZFCNFYWESDQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO5/c1-6(18)11(2-3-12(19)20)17-13(21)7-4-9(15)10(16)5-8(7)14(17)22/h4-5,11H,2-3H2,1H3,(H,19,20).
What are the key properties of 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid?
4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid has a molecular weight of 344.15 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5,6-dichloro-1,3-dioxoisoindol-2-yl)-5-oxohexanoic acid is sourced from PubChem (CID 157295649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).