dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate

C12H11NO5 — CID 125471809

IUPACdimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccccc21
InChIInChI=1S/C12H11NO5/c1-17-10(15)12(11(16)18-2)8-6-4-3-5-7(8)9(14)13-12/h3-6H,1-2H3,(H,13,14)
InChIKeyZFTCRRTWGMCYMI-UHFFFAOYSA-N
MW249.22 g/mol
LogP-0.03
Rot. Bonds2

About dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate

dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate (PubChem CID 125471809) has the molecular formula C12H11NO5 and a molecular weight of 249.22 g/mol. Its IUPAC name is dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
PubChem CID125471809
Molecular FormulaC12H11NO5
Molecular Weight249.22 g/mol
Exact Mass249.06
IUPAC Namedimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccccc21
InChIInChI=1S/C12H11NO5/c1-17-10(15)12(11(16)18-2)8-6-4-3-5-7(8)9(14)13-12/h3-6H,1-2H3,(H,13,14)
InChIKeyZFTCRRTWGMCYMI-UHFFFAOYSA-N
XLogP-0.03
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 5-0.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

dimethyl 6-chloro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471489
(3R)-3-hydroxy-3-propan-2-yl-2H-isoindol-1-one
CID 124705216
N-[(1R)-3-oxo-1-phenyl-2H-isoindol-1-yl]acetamide
CID 95561425
methyl 1,1-dimethyl-6-oxo-6aH-cyclopropa[a]indene-1a-carboxylate
CID 12046332
methyl 6-methyl-3-oxo-1-(3-phenylphenyl)-2H-isoindole-1-carboxylate
CID 176522457
17-methoxycarbonylhexacyclo[14.2.1.114,17.01,14.02,7.08,13]icosa-2,4,6,8,10,12-hexaene-16-carboxylic acid
CID 11152606
ethyl 3-oxo-1-(3-oxobutyl)-2H-isoindole-1-carboxylate
CID 122377703
methyl 3-methyl-2-oxo-1H-indole-3-carboxylate
CID 19848647
3-hydroxy-3-(3-phenoxypropyl)-2H-isoindol-1-one
CID 102212761
3-(4-chlorophenyl)-3-methoxy-2H-isoindol-1-one
CID 5222390
(3R)-3-(4-methoxyphenyl)-3-phenyl-2H-isoindol-1-one
CID 102494819
methyl 9-(9-ethylfluoren-9-yl)fluorene-9-carboxylate
CID 129253051

Frequently Asked Questions

What is the IUPAC name of dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate (CID 125471809) is dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)NC(=O)c2ccccc21.
What is the InChIKey of dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate?
The InChIKey is ZFTCRRTWGMCYMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO5/c1-17-10(15)12(11(16)18-2)8-6-4-3-5-7(8)9(14)13-12/h3-6H,1-2H3,(H,13,14).
What are the key properties of dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate?
dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate has a molecular weight of 249.22 g/mol, XLogP of -0.03, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-oxo-2H-isoindole-1,1-dicarboxylate is sourced from PubChem (CID 125471809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).