dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate

C12H10N2O7 — CID 125471614

IUPACdimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O7/c1-20-10(16)12(11(17)21-2)8-5-6(14(18)19)3-4-7(8)9(15)13-12/h3-5H,1-2H3,(H,13,15)
InChIKeyOXTDWXUZBJCMDT-UHFFFAOYSA-N
MW294.22 g/mol
LogP-0.12
Rot. Bonds3

About dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate

dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate (PubChem CID 125471614) has the molecular formula C12H10N2O7 and a molecular weight of 294.22 g/mol. Its IUPAC name is dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate
PubChem CID125471614
Molecular FormulaC12H10N2O7
Molecular Weight294.22 g/mol
Exact Mass294.05
IUPAC Namedimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O7/c1-20-10(16)12(11(17)21-2)8-5-6(14(18)19)3-4-7(8)9(15)13-12/h3-5H,1-2H3,(H,13,15)
InChIKeyOXTDWXUZBJCMDT-UHFFFAOYSA-N
XLogP-0.12
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 5-0.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (1R)-1-[(1R)-5-nitro-3-oxo-1H-2-benzofuran-1-yl]-3-oxo-2H-isoindole-1-carboxylate
CID 138971543
Methyl 6-nitro-3-oxo-1-(3-(phenylthio)phenyl)isoindoline-1-carboxylate
CID 176522420
Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
Diethyl 2-benzyl-2-(5-nitro-1,3-dioxoisoindol-2-yl)propanedioate
CID 163875137
tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate
CID 168866159
tert-butyl (1S)-1-(2-methylsulfanylethyl)-5-nitro-3-oxo-2H-isoindole-1-carboxylate
CID 168866160
dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
CID 5249346
Methyl 1-(5-nitro-1,3-dioxoisoindol-2-yl)cyclohexane-1-carboxylate
CID 50877036
Ethyl 2-[(4-nitrophenyl)methyl]-3-oxo-1-prop-2-enylisoindole-1-carboxylate
CID 53275933
Methyl 2-methyl-2-[(2-methyl-5-nitrobenzoyl)amino]pentanoate
CID 60565492
Methyl 2-[4-(5-nitro-1,3-dioxoisoindol-2-yl)butanoylamino]-2-phenylacetate
CID 108460539
Dimethyl 2-[2-(tert-butylcarbamoyl)-5-nitrophenyl]propanedioate
CID 122394680

Frequently Asked Questions

What is the IUPAC name of dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate (CID 125471614) is dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)NC(=O)c2ccc([N+](=O)[O-])cc21.
What is the InChIKey of dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate?
The InChIKey is OXTDWXUZBJCMDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O7/c1-20-10(16)12(11(17)21-2)8-5-6(14(18)19)3-4-7(8)9(15)13-12/h3-5H,1-2H3,(H,13,15).
What are the key properties of dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate?
dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate has a molecular weight of 294.22 g/mol, XLogP of -0.12, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate is sourced from PubChem (CID 125471614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).