tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate

C14H17NO5 — CID 121417198

IUPACtert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
SMILESCc1c(C(=O)CC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-9-10(6-5-7-11(9)15(18)19)12(16)8-13(17)20-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQTHPBWGWPPCIGS-UHFFFAOYSA-N
MW279.29 g/mol
LogP2.82
Rot. Bonds4

About tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate

tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate (PubChem CID 121417198) has the molecular formula C14H17NO5 and a molecular weight of 279.29 g/mol. Its IUPAC name is tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate.

Molecular Properties

Compound Nametert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
PubChem CID121417198
Molecular FormulaC14H17NO5
Molecular Weight279.29 g/mol
Exact Mass279.11
IUPAC Nametert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
SMILESCc1c(C(=O)CC(=O)OC(C)(C)C)cccc1[N+](=O)[O-]
InChIInChI=1S/C14H17NO5/c1-9-10(6-5-7-11(9)15(18)19)12(16)8-13(17)20-14(2,3)4/h5-7H,8H2,1-4H3
InChIKeyQTHPBWGWPPCIGS-UHFFFAOYSA-N
XLogP2.82
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.29
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-(2-methyl-3-nitrophenyl)butan-1-one
CID 83969052
tert-butyl 2-(2-methyl-3-nitrobenzoyl)-3-oxobutanoate
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ethyl 2-methyl-3-nitrobenzoate
CID 2985503
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
methyl 2-(2-methyl-3-nitrophenyl)acetate
CID 74891097
N-hydroxy-2-methyl-3-nitrobenzamide
CID 24690706
tert-butyl N-[2-(2-nitrophenyl)-2-oxoethyl]carbamate
CID 10731418
N-(methoxymethoxy)-2-methyl-3-nitrobenzamide
CID 110495565
N-(3-bromo-2,2-dimethylpropyl)-2-methyl-3-nitrobenzamide
CID 113295031
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
methyl 3-(2-methyl-3-nitroanilino)propanoate
CID 63076226
tert-butyl 3-(3-chloro-2-fluorophenyl)-3-oxopropanoate
CID 170857454

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate?
The IUPAC name of tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate (CID 121417198) is tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate.
What is the SMILES notation for tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate?
The canonical SMILES for tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate is Cc1c(C(=O)CC(=O)OC(C)(C)C)cccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate?
The InChIKey is QTHPBWGWPPCIGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO5/c1-9-10(6-5-7-11(9)15(18)19)12(16)8-13(17)20-14(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate?
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate has a molecular weight of 279.29 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate is sourced from PubChem (CID 121417198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).