methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate

C16H23NO5 — CID 90380260

IUPACmethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H23NO5/c1-9-8-12(11(3)13(10(9)2)17(19)20)14(15(18)21-7)22-16(4,5)6/h8,14H,1-7H3
InChIKeyOZHRVIIKADQWMD-UHFFFAOYSA-N
MW309.36 g/mol
LogP3.55
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate

methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate (PubChem CID 90380260) has the molecular formula C16H23NO5 and a molecular weight of 309.36 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
PubChem CID90380260
Molecular FormulaC16H23NO5
Molecular Weight309.36 g/mol
Exact Mass309.16
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(C)c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C16H23NO5/c1-9-8-12(11(3)13(10(9)2)17(19)20)14(15(18)21-7)22-16(4,5)6/h8,14H,1-7H3
InChIKeyOZHRVIIKADQWMD-UHFFFAOYSA-N
XLogP3.55
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267
methyl 2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70912009
2,4,5-trimethyl-3-nitroaniline
CID 826113
1-(2,4,5-trimethyl-3-nitrophenyl)ethanone
CID 14907163
tert-butyl N-(5-methoxy-2,4-dimethyl-3-nitrophenyl)carbamate
CID 170637976
methyl 2-[3,6-dimethyl-4-(5-methyl-3,4-dihydro-2H-chromen-6-yl)-7-nitro-1H-indol-5-yl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 129040913
3-O-tert-butyl 1-O-methyl 4-amino-5-methyl-6-nitrobenzene-1,3-dicarboxylate
CID 151708912
methyl (2S)-2-(4-acetamido-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-2-bromo-3-iodo-6-methyl-5-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(3-amino-6-bromo-4-iodo-2-methylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(4-amino-6-bromo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl (2S)-2-(6-bromo-4-iodo-2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 161276727
methyl 3,5-dimethyl-4-nitrobenzoate
CID 22998442
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
methyl 2-[4-acetamido-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-5-iodo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-amino-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-[4-bromo-2-methyl-6-(4-methylphenyl)-3-nitrophenyl]-2-[(2-methylpropan-2-yl)oxy]acetate
CID 158959706

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate (CID 90380260) is methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate is COC(=O)C(OC(C)(C)C)c1cc(C)c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate?
The InChIKey is OZHRVIIKADQWMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO5/c1-9-8-12(11(3)13(10(9)2)17(19)20)14(15(18)21-7)22-16(4,5)6/h8,14H,1-7H3.
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate?
methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate has a molecular weight of 309.36 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate is sourced from PubChem (CID 90380260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).