tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate

C16H23NO4 — CID 121354462

IUPACtert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate
SMILESCc1c(C)c(C)c([N+](=O)[O-])c(CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23NO4/c1-9-10(2)12(4)15(17(19)20)13(11(9)3)8-14(18)21-16(5,6)7/h8H2,1-7H3
InChIKeyHDNLZJFJQHEKPM-UHFFFAOYSA-N
MW293.36 g/mol
LogP3.71
Rot. Bonds3

About tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate

tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate (PubChem CID 121354462) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate
PubChem CID121354462
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nametert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate
SMILESCc1c(C)c(C)c([N+](=O)[O-])c(CC(=O)OC(C)(C)C)c1C
InChIInChI=1S/C16H23NO4/c1-9-10(2)12(4)15(17(19)20)13(11(9)3)8-14(18)21-16(5,6)7/h8H2,1-7H3
InChIKeyHDNLZJFJQHEKPM-UHFFFAOYSA-N
XLogP3.71
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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-(4-hydroxy-3-nitrophenyl)acetate
CID 19751054
1-(chloromethyl)-2,3,4,6-tetramethyl-5-nitrobenzene
CID 15211999
tert-butyl 2-(2,3-dinitrophenoxy)acetate
CID 87079023
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 2-[2-nitro-5-(pentafluoro-λ6-sulfanyl)phenyl]acetate
CID 53342667
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
ethyl 2-(3,6-dimethyl-2-nitrophenyl)acetate
CID 134632764
tert-butyl 2-(2,3-diamino-6-methylphenyl)acetate
CID 174820981
tert-butyl 2,3,4,5,6-pentamethylbenzoate
CID 22996594
bis(tert-butyl acetate);methanamine;methane;nitromethane
CID 160786443
ditert-butyl 4-[3-[(2-methylpropan-2-yl)oxy]-3-oxopropyl]-4-nitroheptanedioate
CID 11102332
dimethyl 2-[3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-2,6-dinitrophenoxy]benzene-1,3-dicarboxylate
CID 4042514

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate?
The IUPAC name of tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate (CID 121354462) is tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate.
What is the SMILES notation for tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate?
The canonical SMILES for tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate is Cc1c(C)c(C)c([N+](=O)[O-])c(CC(=O)OC(C)(C)C)c1C.
What is the InChIKey of tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate?
The InChIKey is HDNLZJFJQHEKPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-9-10(2)12(4)15(17(19)20)13(11(9)3)8-14(18)21-16(5,6)7/h8H2,1-7H3.
What are the key properties of tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate?
tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate has a molecular weight of 293.36 g/mol, XLogP of 3.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3,4,5-tetramethyl-6-nitrophenyl)acetate is sourced from PubChem (CID 121354462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).