(1,3-dioxoisoindol-2-yl)methyl benzoate

C16H11NO4 — CID 1322784

IUPAC(1,3-dioxoisoindol-2-yl)methyl benzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBFFZKVHKVMBOKK-UHFFFAOYSA-N
MW281.27 g/mol
LogP2.10
Rot. Bonds3

About (1,3-dioxoisoindol-2-yl)methyl benzoate

(1,3-dioxoisoindol-2-yl)methyl benzoate (PubChem CID 1322784) has the molecular formula C16H11NO4 and a molecular weight of 281.27 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl benzoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl benzoate
PubChem CID1322784
Molecular FormulaC16H11NO4
Molecular Weight281.27 g/mol
Exact Mass281.07
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl benzoate
SMILESO=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1
InChIInChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyBFFZKVHKVMBOKK-UHFFFAOYSA-N
XLogP2.10
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 52.10
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

3-[(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)methyl]benzoic acid
CID 554985
N-Benzyloxyphthalimide
CID 255292
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)(phenyl)acetic acid
CID 272803
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate
CID 792579
(1,3-Dioxoisoindol-2-yl)methyl 2-(2-fluorophenyl)acetate
CID 5022577
2-(4-fluorobenzyl)-3-methoxy-2,3-dihydro-1H-isoindol-1-one
CID 23724287
Methyl 2-cyclohexyl-1,3-dioxo-5-isoindolinecarboxylate
CID 772473
(1,3-Dioxoisoindolin-2-yl)methyl cyclohexanecarboxylate
CID 895881
Methyl 4-Isobutyl-1,3-dioxo-2,3-dihydro-1H-benzo[e]isoindole-6-carboxylate
CID 45484160
3-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylpropanoic acid
CID 2827750
4-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-3-phenylbutanoic acid
CID 3534703
MS-2764
CID 3796131

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl benzoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl benzoate (CID 1322784) is (1,3-dioxoisoindol-2-yl)methyl benzoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl benzoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl benzoate is O=C(OCN1C(=O)c2ccccc2C1=O)c1ccccc1.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl benzoate?
The InChIKey is BFFZKVHKVMBOKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO4/c18-14-12-8-4-5-9-13(12)15(19)17(14)10-21-16(20)11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl benzoate?
(1,3-dioxoisoindol-2-yl)methyl benzoate has a molecular weight of 281.27 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl benzoate is sourced from PubChem (CID 1322784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).