methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

C16H11NO4 — CID 823415

IUPACmethyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyHCCMKPYOWKZBAL-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.27
Rot. Bonds2

About methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate

methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (PubChem CID 823415) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
PubChem CID823415
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Namemethyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O
InChIInChI=1S/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3
InChIKeyHCCMKPYOWKZBAL-UHFFFAOYSA-N
XLogP2.27
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 4163716
(4-methylphenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 4555108
methyl 2-(2-chlorophenyl)-1,3-dioxoisoindole-5-carboxylate
CID 2336595
butyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 3099106
(4-acetamidophenyl) 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 19132744
3-methylbutyl 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 823417
3-[[2-(4-methoxycarbonylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzoic acid
CID 5009646
[(1S)-2-(4-methoxyphenyl)-2-oxo-1-phenylethyl] 1,3-dioxo-2-phenylisoindole-5-carboxylate
CID 1297274
ethyl 1,3-dioxo-2-(4-phenoxyphenyl)isoindole-5-carboxylate
CID 1081964
dimethyl 2-[[2-(3-methoxyphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]benzene-1,4-dicarboxylate
CID 4644405
methyl 2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carboxylate
CID 823424
methyl 4-[[4-(1,3-dioxoisoindol-2-yl)phenyl]carbamoyl]benzoate
CID 998530

Frequently Asked Questions

What is the IUPAC name of methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The IUPAC name of methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate (CID 823415) is methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate.
What is the SMILES notation for methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The canonical SMILES for methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is COC(=O)c1ccc2c(c1)C(=O)N(c1ccccc1)C2=O.
What is the InChIKey of methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
The InChIKey is HCCMKPYOWKZBAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c1-21-16(20)10-7-8-12-13(9-10)15(19)17(14(12)18)11-5-3-2-4-6-11/h2-9H,1H3.
What are the key properties of methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate?
methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate has a molecular weight of 281.27 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1,3-dioxo-2-phenylisoindole-5-carboxylate is sourced from PubChem (CID 823415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).