bis(1,3-dioxoisoindol-2-yl) oxalate

C18H8N2O8 — CID 13423760

IUPACbis(1,3-dioxoisoindol-2-yl) oxalate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H8N2O8/c21-13-9-5-1-2-6-10(9)14(22)19(13)27-17(25)18(26)28-20-15(23)11-7-3-4-8-12(11)16(20)24/h1-8H
InChIKeyOVPATSAKYLCRGW-UHFFFAOYSA-N
MW380.27 g/mol
LogP0.50
Rot. Bonds2

About bis(1,3-dioxoisoindol-2-yl) oxalate

bis(1,3-dioxoisoindol-2-yl) oxalate (PubChem CID 13423760) has the molecular formula C18H8N2O8 and a molecular weight of 380.27 g/mol. Its IUPAC name is bis(1,3-dioxoisoindol-2-yl) oxalate.

Molecular Properties

Compound Namebis(1,3-dioxoisoindol-2-yl) oxalate
PubChem CID13423760
Molecular FormulaC18H8N2O8
Molecular Weight380.27 g/mol
Exact Mass380.03
IUPAC Namebis(1,3-dioxoisoindol-2-yl) oxalate
SMILESO=C(ON1C(=O)c2ccccc2C1=O)C(=O)ON1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H8N2O8/c21-13-9-5-1-2-6-10(9)14(22)19(13)27-17(25)18(26)28-20-15(23)11-7-3-4-8-12(11)16(20)24/h1-8H
InChIKeyOVPATSAKYLCRGW-UHFFFAOYSA-N
XLogP0.50
TPSA127.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.27
LogP ≤ 50.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

bis(1,3-dioxoisoindol-2-yl) carbonate
CID 12876455
2-O-(1,3-dioxoisoindol-2-yl) 1-O-(1-methylcyclohexyl) oxalate
CID 102587184
(1,3-dioxoisoindol-2-yl) 2-(N-methylanilino)-2-oxoacetate
CID 132571998
(1,3-dioxoisoindol-2-yl) 3-chloro-2,2-dimethylpropanoate
CID 164510784
2-aminooxyisoindole-1,3-dione
CID 89054763
O-(1,3-dioxoisoindol-2-yl) benzenecarbothioate
CID 175000687
(1,3-dioxoisoindol-2-yl) adamantane-2-carboxylate
CID 148996664
2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethanediazonium
CID 170920036
(1,3-dioxoisoindol-2-yl) 2-bromobenzoate
CID 132508616
2-(1-phenylethenoxy)isoindole-1,3-dione
CID 13332656
(1,3-dioxoisoindol-2-yl) 3,5-difluorobenzoate
CID 154719363
[2-(1,3-dioxoisoindol-2-yl)oxy-2-oxoethyl] 2-methylprop-2-enoate
CID 170058298

Frequently Asked Questions

What is the IUPAC name of bis(1,3-dioxoisoindol-2-yl) oxalate?
The IUPAC name of bis(1,3-dioxoisoindol-2-yl) oxalate (CID 13423760) is bis(1,3-dioxoisoindol-2-yl) oxalate.
What is the SMILES notation for bis(1,3-dioxoisoindol-2-yl) oxalate?
The canonical SMILES for bis(1,3-dioxoisoindol-2-yl) oxalate is O=C(ON1C(=O)c2ccccc2C1=O)C(=O)ON1C(=O)c2ccccc2C1=O.
What is the InChIKey of bis(1,3-dioxoisoindol-2-yl) oxalate?
The InChIKey is OVPATSAKYLCRGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8N2O8/c21-13-9-5-1-2-6-10(9)14(22)19(13)27-17(25)18(26)28-20-15(23)11-7-3-4-8-12(11)16(20)24/h1-8H.
What are the key properties of bis(1,3-dioxoisoindol-2-yl) oxalate?
bis(1,3-dioxoisoindol-2-yl) oxalate has a molecular weight of 380.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1,3-dioxoisoindol-2-yl) oxalate is sourced from PubChem (CID 13423760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).