methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate

C17H12N2O5 — CID 823524

IUPACmethyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-24-17(23)10-4-2-9(3-5-10)14(20)18-11-6-7-12-13(8-11)16(22)19-15(12)21/h2-8H,1H3,(H,18,20)(H,19,21,22)
InChIKeyOBDAENMBAXIKKG-UHFFFAOYSA-N
MW324.29 g/mol
LogP1.61
Rot. Bonds3

About methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate

methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate (PubChem CID 823524) has the molecular formula C17H12N2O5 and a molecular weight of 324.29 g/mol. Its IUPAC name is methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
PubChem CID823524
Molecular FormulaC17H12N2O5
Molecular Weight324.29 g/mol
Exact Mass324.07
IUPAC Namemethyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1
InChIInChI=1S/C17H12N2O5/c1-24-17(23)10-4-2-9(3-5-10)14(20)18-11-6-7-12-13(8-11)16(22)19-15(12)21/h2-8H,1H3,(H,18,20)(H,19,21,22)
InChIKeyOBDAENMBAXIKKG-UHFFFAOYSA-N
XLogP1.61
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.29
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate?
The IUPAC name of methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate (CID 823524) is methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate.
What is the SMILES notation for methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate?
The canonical SMILES for methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate is COC(=O)c1ccc(C(=O)Nc2ccc3c(c2)C(=O)NC3=O)cc1.
What is the InChIKey of methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate?
The InChIKey is OBDAENMBAXIKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12N2O5/c1-24-17(23)10-4-2-9(3-5-10)14(20)18-11-6-7-12-13(8-11)16(22)19-15(12)21/h2-8H,1H3,(H,18,20)(H,19,21,22).
What are the key properties of methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate?
methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate has a molecular weight of 324.29 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1,3-dioxoisoindol-5-yl)carbamoyl]benzoate is sourced from PubChem (CID 823524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).