dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate

C16H14N2O5 — CID 10615142

IUPACdimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2cc(N)c3ccccc3c21
InChIInChI=1S/C16H14N2O5/c1-22-14(20)16(15(21)23-2)12-9-6-4-3-5-8(9)11(17)7-10(12)13(19)18-16/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyXKXJYVHRIAZZHN-UHFFFAOYSA-N
MW314.30 g/mol
LogP0.71
Rot. Bonds2

About dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate

dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate (PubChem CID 10615142) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
PubChem CID10615142
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Namedimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2cc(N)c3ccccc3c21
InChIInChI=1S/C16H14N2O5/c1-22-14(20)16(15(21)23-2)12-9-6-4-3-5-8(9)11(17)7-10(12)13(19)18-16/h3-7H,17H2,1-2H3,(H,18,19)
InChIKeyXKXJYVHRIAZZHN-UHFFFAOYSA-N
XLogP0.71
TPSA107.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1-{[(3-amino-2-naphthalenyl)carbonyl]amino}-4-oxocyclohexanecarboxylate
CID 57423453
Methyl 1-{[(3-amino-2-naphthalenyl)carbonyl]amino}cyclodecanecarboxylate
CID 60210393
Ethyl (1R)-1-({2-[4-Amino-3-(dimethylcarbamoyl)phenyl]acetoxy}methyl)-2-methyl-3-oxoisoindoline-1-carboxylate
CID 67470121
(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-4-ethyl-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 67470122
Ethyl 1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 77297901
(1R)-1-[[2-[4-amino-3-(dimethylcarbamoyl)phenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylic acid
CID 89439217
dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
CID 5249346
Methyl 1-[[2-(2,5-dimethylphenyl)-1,3-dioxoisoindole-5-carbonyl]amino]cyclopentane-1-carboxylate
CID 55560326
methyl 2-(3H-inden-1-yl)-3-oxo-1H-benzo[f]indole-2-carboxylate
CID 161394497

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate (CID 10615142) is dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)NC(=O)c2cc(N)c3ccccc3c21.
What is the InChIKey of dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The InChIKey is XKXJYVHRIAZZHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-22-14(20)16(15(21)23-2)12-9-6-4-3-5-8(9)11(17)7-10(12)13(19)18-16/h3-7H,17H2,1-2H3,(H,18,19).
What are the key properties of dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate has a molecular weight of 314.30 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate is sourced from PubChem (CID 10615142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).