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

C16H12N2O7 — CID 5249346

IUPACdimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2cc([N+](=O)[O-])c3ccccc3c21
InChIInChI=1S/C16H12N2O7/c1-24-14(20)16(15(21)25-2)12-9-6-4-3-5-8(9)11(18(22)23)7-10(12)13(19)17-16/h3-7H,1-2H3,(H,17,19)
InChIKeyXIOINJOKTOMDEI-UHFFFAOYSA-N
MW344.28 g/mol
LogP1.03
Rot. Bonds3

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

dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate (PubChem CID 5249346) has the molecular formula C16H12N2O7 and a molecular weight of 344.28 g/mol. Its IUPAC name is dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
PubChem CID5249346
Molecular FormulaC16H12N2O7
Molecular Weight344.28 g/mol
Exact Mass344.06
IUPAC Namedimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)NC(=O)c2cc([N+](=O)[O-])c3ccccc3c21
InChIInChI=1S/C16H12N2O7/c1-24-14(20)16(15(21)25-2)12-9-6-4-3-5-8(9)11(18(22)23)7-10(12)13(19)17-16/h3-7H,1-2H3,(H,17,19)
InChIKeyXIOINJOKTOMDEI-UHFFFAOYSA-N
XLogP1.03
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.28
LogP ≤ 51.03
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

Methyl 6-nitro-3-oxo-1-phenylisoindoline-1-carboxylate
CID 176522445
Ethyl (1R)-1-({2-[3-(Dimethylcarbamoyl)-4-nitrophenyl]acetoxy}methyl)-2-methyl-3-oxoisoindoline-1-carboxylate
CID 67470165
Ethyl 1-[[2-[3-(dimethylcarbamoyl)-4-nitrophenyl]acetyl]oxymethyl]-2-methyl-3-oxoisoindole-1-carboxylate
CID 77297910
tert-butyl (1S)-1-methyl-5-nitro-3-oxo-2H-isoindole-1-carboxylate
CID 168866159
ethyl (2R)-2-(4-nitrophenyl)-3-oxo-1H-benzo[g]indole-2-carboxylate
CID 171482574
dimethyl 5-amino-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate
CID 10615142
Dimethyl 2-(2-carbonazidoyl-4-nitronaphthalen-1-yl)propanedioate
CID 11793618
dimethyl 6-nitro-3-oxo-2H-isoindole-1,1-dicarboxylate
CID 125471614

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The IUPAC name of dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate (CID 5249346) is dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The canonical SMILES for dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)NC(=O)c2cc([N+](=O)[O-])c3ccccc3c21.
What is the InChIKey of dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
The InChIKey is XIOINJOKTOMDEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O7/c1-24-14(20)16(15(21)25-2)12-9-6-4-3-5-8(9)11(18(22)23)7-10(12)13(19)17-16/h3-7H,1-2H3,(H,17,19).
What are the key properties of dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate?
dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate has a molecular weight of 344.28 g/mol, XLogP of 1.03, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-nitro-3-oxo-2H-benzo[g]isoindole-1,1-dicarboxylate is sourced from PubChem (CID 5249346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).