2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid

C12H9NO6 — CID 154181112

IUPAC2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO6/c1-19-12(18)8(11(16)17)13-9(14)6-4-2-3-5-7(6)10(13)15/h2-5,8H,1H3,(H,16,17)
InChIKeyWLSSVNSPSJJNFK-UHFFFAOYSA-N
MW263.20 g/mol
LogP-0.09
Rot. Bonds3

About 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid

2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid (PubChem CID 154181112) has the molecular formula C12H9NO6 and a molecular weight of 263.20 g/mol. Its IUPAC name is 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
PubChem CID154181112
Molecular FormulaC12H9NO6
Molecular Weight263.20 g/mol
Exact Mass263.04
IUPAC Name2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H9NO6/c1-19-12(18)8(11(16)17)13-9(14)6-4-2-3-5-7(6)10(13)15/h2-5,8H,1H3,(H,16,17)
InChIKeyWLSSVNSPSJJNFK-UHFFFAOYSA-N
XLogP-0.09
TPSA100.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.20
LogP ≤ 5-0.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-3-oxopentanoate
CID 100964209
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-methylidenepentanoate
CID 10912681
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)but-3-enoate
CID 11096858
methyl (2S,4S)-4-amino-2-(1,3-dioxoisoindol-2-yl)-6-methyl-3-oxoheptanoate
CID 100964211
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
2-(1,3-dioxoisoindol-2-yl)-3-oxohexanedioic acid
CID 11738280
methyl 2-amino-3-[(2R)-2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropoxy]propanoate
CID 144998859
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-iodobutanoate
CID 91667087
dimethyl (2R,4R)-2-bromo-4-(1,3-dioxoisoindol-2-yl)pentanedioate
CID 7590540
methyl 2-(1,3-dioxoisoindol-2-yl)-2-thiophen-2-ylacetate
CID 54169263
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpent-4-enoate
CID 101259042
methyl 2-(1,3-dioxoisoindol-2-yl)heptanoate
CID 101207744

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid (CID 154181112) is 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid?
The InChIKey is WLSSVNSPSJJNFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO6/c1-19-12(18)8(11(16)17)13-9(14)6-4-2-3-5-7(6)10(13)15/h2-5,8H,1H3,(H,16,17).
What are the key properties of 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid?
2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid has a molecular weight of 263.20 g/mol, XLogP of -0.09, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxoisoindol-2-yl)-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 154181112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).