methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

C14H12N2O7 — CID 87923878

IUPACmethyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C14H12N2O7/c1-7(17)11(14(20)23-2)13(19)15-6-8-3-4-9(16(21)22)5-10(8)12(15)18/h3-5,11H,6H2,1-2H3
InChIKeyXQINYCTWZCSTTL-UHFFFAOYSA-N
MW320.26 g/mol
LogP0.46
Rot. Bonds4

About methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate

methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (PubChem CID 87923878) has the molecular formula C14H12N2O7 and a molecular weight of 320.26 g/mol. Its IUPAC name is methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.

Molecular Properties

Compound Namemethyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
PubChem CID87923878
Molecular FormulaC14H12N2O7
Molecular Weight320.26 g/mol
Exact Mass320.06
IUPAC Namemethyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate
SMILESCOC(=O)C(C(C)=O)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1=O
InChIInChI=1S/C14H12N2O7/c1-7(17)11(14(20)23-2)13(19)15-6-8-3-4-9(16(21)22)5-10(8)12(15)18/h3-5,11H,6H2,1-2H3
InChIKeyXQINYCTWZCSTTL-UHFFFAOYSA-N
XLogP0.46
TPSA123.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.26
LogP ≤ 50.46
H-Bond Donors ≤ 50
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

3-methyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)butanoic acid
CID 18870954
methyl (2R)-2-(7-nitro-9H-fluoren-2-yl)propanoate
CID 129387495
methyl 2-bromo-3-(5-nitro-2,3-dioxoindol-1-yl)propanoate
CID 81091282
methyl 2-(4-nitrophenyl)-3-oxobutanoate
CID 70847712
methyl (2S)-3-methyl-2-[5-(6-nitro-3-pyridinyl)-3-oxo-1H-isoindol-2-yl]butanoate
CID 131731576
3-cyclohexyl-2-(5-nitro-3-oxo-1H-isoindol-2-yl)propanoic acid
CID 18402173
methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
tert-butyl N-[(1R,3S)-3-(5-nitro-3-oxo-1H-isoindol-2-yl)cyclohexyl]carbamate
CID 168799328
2-acetyl-4-methylsulfanyl-6-nitro-1,4-dihydroisoquinolin-3-one
CID 58851598
dimethyl 2-(2,4-dinitrophenyl)propanedioate
CID 3744583
N-(6-nitro-3H-isoindol-1-yl)acetamide
CID 162026917
methyl 7-nitro-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 22219595

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The IUPAC name of methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate (CID 87923878) is methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate.
What is the SMILES notation for methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The canonical SMILES for methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is COC(=O)C(C(C)=O)C(=O)N1Cc2ccc([N+](=O)[O-])cc2C1=O.
What is the InChIKey of methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
The InChIKey is XQINYCTWZCSTTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O7/c1-7(17)11(14(20)23-2)13(19)15-6-8-3-4-9(16(21)22)5-10(8)12(15)18/h3-5,11H,6H2,1-2H3.
What are the key properties of methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate?
methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate has a molecular weight of 320.26 g/mol, XLogP of 0.46, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-nitro-3-oxo-1H-isoindole-2-carbonyl)-3-oxobutanoate is sourced from PubChem (CID 87923878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).