methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate

C14H13NO5 — CID 170747823

IUPACmethyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCC(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-20-12(17)7-6-9(8-16)15-13(18)10-4-2-3-5-11(10)14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyRVMHILJYGUXSSS-UHFFFAOYSA-N
MW275.26 g/mol
LogP0.80
Rot. Bonds5

About methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate

methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate (PubChem CID 170747823) has the molecular formula C14H13NO5 and a molecular weight of 275.26 g/mol. Its IUPAC name is methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
PubChem CID170747823
Molecular FormulaC14H13NO5
Molecular Weight275.26 g/mol
Exact Mass275.08
IUPAC Namemethyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCC(C=O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C14H13NO5/c1-20-12(17)7-6-9(8-16)15-13(18)10-4-2-3-5-11(10)14(15)19/h2-5,8-9H,6-7H2,1H3
InChIKeyRVMHILJYGUXSSS-UHFFFAOYSA-N
XLogP0.80
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate with MolForge

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

Launch Full Analysis

Related Compounds

2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
methyl (3R)-3-(1,3-dioxoisoindol-2-yl)butanoate
CID 96582705
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
4-(4-hydroxy-1,3-dioxoisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 155715420
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
4-(1,3-dioxo-4-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 154689661
methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 2850261
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
4-(1,3-dioxo-5-sulfanylisoindol-2-yl)-N-methyl-5-oxopentanamide
CID 166921461

Frequently Asked Questions

What is the IUPAC name of methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The IUPAC name of methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate (CID 170747823) is methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate is COC(=O)CCC(C=O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The InChIKey is RVMHILJYGUXSSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NO5/c1-20-12(17)7-6-9(8-16)15-13(18)10-4-2-3-5-11(10)14(15)19/h2-5,8-9H,6-7H2,1H3.
What are the key properties of methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate has a molecular weight of 275.26 g/mol, XLogP of 0.80, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 170747823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).