benzyl (1,3-dioxoisoindol-2-yl) carbonate

C16H11NO5 — CID 4136909

IUPACbenzyl (1,3-dioxoisoindol-2-yl) carbonate
SMILESO=C(OCc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)15(19)17(14)22-16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyQHZNYGVZDCMWKX-UHFFFAOYSA-N
MW297.27 g/mol
LogP2.55
Rot. Bonds3

About benzyl (1,3-dioxoisoindol-2-yl) carbonate

benzyl (1,3-dioxoisoindol-2-yl) carbonate (PubChem CID 4136909) has the molecular formula C16H11NO5 and a molecular weight of 297.27 g/mol. Its IUPAC name is benzyl (1,3-dioxoisoindol-2-yl) carbonate.

Molecular Properties

Compound Namebenzyl (1,3-dioxoisoindol-2-yl) carbonate
PubChem CID4136909
Molecular FormulaC16H11NO5
Molecular Weight297.27 g/mol
Exact Mass297.06
IUPAC Namebenzyl (1,3-dioxoisoindol-2-yl) carbonate
SMILESO=C(OCc1ccccc1)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)15(19)17(14)22-16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyQHZNYGVZDCMWKX-UHFFFAOYSA-N
XLogP2.55
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.27
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-Benzyloxyphthalimide
CID 255292
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl cyclohexanecarboxylate
CID 704835
1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl benzoate
CID 792579
N-(Ethoxycarbonyloxy)phthalimide
CID 828043
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
2-(2-oxo-2-phenylethoxy)-1H-isoindole-1,3(2H)-dione
CID 322778
MS-2764
CID 3796131
ethyl 4-[(1-oxo-1,3-dihydro-2H-isoindol-2-yl)methyl]benzenecarboxylate
CID 5260631
2-(1,3-Dioxoisoindolin-2-yl)ethyl benzoate
CID 711247
Methyl 4,5-dimethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
CID 45484155
Methyl 4-ethyl-1,3-dioxobenzo[e]isoindole-8-carboxylate
CID 45484158
Methyl 4-ethyl-1,3-dioxobenzo[e]isoindole-6-carboxylate
CID 45484167

Frequently Asked Questions

What is the IUPAC name of benzyl (1,3-dioxoisoindol-2-yl) carbonate?
The IUPAC name of benzyl (1,3-dioxoisoindol-2-yl) carbonate (CID 4136909) is benzyl (1,3-dioxoisoindol-2-yl) carbonate.
What is the SMILES notation for benzyl (1,3-dioxoisoindol-2-yl) carbonate?
The canonical SMILES for benzyl (1,3-dioxoisoindol-2-yl) carbonate is O=C(OCc1ccccc1)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of benzyl (1,3-dioxoisoindol-2-yl) carbonate?
The InChIKey is QHZNYGVZDCMWKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11NO5/c18-14-12-8-4-5-9-13(12)15(19)17(14)22-16(20)21-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of benzyl (1,3-dioxoisoindol-2-yl) carbonate?
benzyl (1,3-dioxoisoindol-2-yl) carbonate has a molecular weight of 297.27 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (1,3-dioxoisoindol-2-yl) carbonate is sourced from PubChem (CID 4136909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).