tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate

C16H19NO6 — CID 139846500

IUPACtert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H19NO6/c1-9-11(7-6-8-12(9)17(21)22)14(19)13(10(2)18)15(20)23-16(3,4)5/h6-8,13H,1-5H3
InChIKeyWQKZATQSKBOTTQ-UHFFFAOYSA-N
MW321.33 g/mol
LogP2.63
Rot. Bonds5

About tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate

tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate (PubChem CID 139846500) has the molecular formula C16H19NO6 and a molecular weight of 321.33 g/mol. Its IUPAC name is tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate.

Molecular Properties

Compound Nametert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
PubChem CID139846500
Molecular FormulaC16H19NO6
Molecular Weight321.33 g/mol
Exact Mass321.12
IUPAC Nametert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
SMILESCC(=O)C(C(=O)OC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C16H19NO6/c1-9-11(7-6-8-12(9)17(21)22)14(19)13(10(2)18)15(20)23-16(3,4)5/h6-8,13H,1-5H3
InChIKeyWQKZATQSKBOTTQ-UHFFFAOYSA-N
XLogP2.63
TPSA103.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.33
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

tert-butyl 2-[2-nitro-4-(1,1,2,2,2-pentafluoroethyl)benzoyl]-3-oxobutanoate
CID 54059017
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
ethyl 2-methyl-3-nitrobenzoate
CID 2985503
methyl 2-[(2-methyl-3-nitrobenzoyl)amino]propanoate
CID 60638962
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-3-nitrobenzoate
CID 2564478
tert-butyl 4,4-dimethyl-2-[2-nitro-4-(trifluoromethyl)benzoyl]-3-oxopentanoate
CID 54063808
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
tert-butyl N-[(2R)-1-(2-methyl-3-nitroanilino)-1-oxopropan-2-yl]carbamate
CID 94097115

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate?
The IUPAC name of tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate (CID 139846500) is tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate.
What is the SMILES notation for tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate?
The canonical SMILES for tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate is CC(=O)C(C(=O)OC(C)(C)C)C(=O)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate?
The InChIKey is WQKZATQSKBOTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NO6/c1-9-11(7-6-8-12(9)17(21)22)14(19)13(10(2)18)15(20)23-16(3,4)5/h6-8,13H,1-5H3.
What are the key properties of tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate?
tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate has a molecular weight of 321.33 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate is sourced from PubChem (CID 139846500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).