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

C15H21NO5 — CID 90380267

IUPACmethyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H21NO5/c1-9-7-11(10(2)12(8-9)16(18)19)13(14(17)20-6)21-15(3,4)5/h7-8,13H,1-6H3
InChIKeyCIUGDXCZJAOUCX-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.24
Rot. Bonds4

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

methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (PubChem CID 90380267) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.

Molecular Properties

Compound Namemethyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
PubChem CID90380267
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
SMILESCOC(=O)C(OC(C)(C)C)c1cc(C)cc([N+](=O)[O-])c1C
InChIInChI=1S/C15H21NO5/c1-9-7-11(10(2)12(8-9)16(18)19)13(14(17)20-6)21-15(3,4)5/h7-8,13H,1-6H3
InChIKeyCIUGDXCZJAOUCX-UHFFFAOYSA-N
XLogP3.24
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 53.24
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-methylpropan-2-yl)oxy]-2-(2,4,5-trimethyl-3-nitrophenyl)acetate
CID 90380260
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
2,5-dimethyl-3-nitrobenzamide
CID 119008464
methyl 2-(3-methylnaphthalen-2-yl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 70912009
2,5-dimethyl-3-nitrobenzoyl chloride
CID 96829774
methyl (2S)-2-hydroxy-2-(2-methyl-3-nitrophenyl)acetate;methyl (2S)-2-(2-methyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate;methyl 2-(2-methyl-3-nitrophenyl)-2-oxoacetate;2-methyl-3-nitrobenzoic acid;2-methyl-3-nitrobenzoyl chloride;2-methyl-3-nitrobenzoyl cyanide
CID 161171901
methyl (3R)-3-amino-3-(5-fluoro-2-nitrophenyl)-2,2-dimethylpropanoate
CID 171241623
methyl (3S)-3-amino-2,2-dimethyl-3-(2-nitrophenyl)propanoate;hydrochloride
CID 171245626
tert-butyl (2S)-3-methyl-2-[(5-methyl-3-nitro-2-pyridinyl)amino]butanoate
CID 133452177
methyl (2S)-2-(4-methyl-2,6-dinitroanilino)-4-methylsulfanylbutanoate
CID 7060364
3-O-tert-butyl 1-O-methyl 2-(5-bromo-2-nitrophenyl)propanedioate
CID 171586563

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The IUPAC name of methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate (CID 90380267) is methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate.
What is the SMILES notation for methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The canonical SMILES for methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is COC(=O)C(OC(C)(C)C)c1cc(C)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
The InChIKey is CIUGDXCZJAOUCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-9-7-11(10(2)12(8-9)16(18)19)13(14(17)20-6)21-15(3,4)5/h7-8,13H,1-6H3.
What are the key properties of methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate?
methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate has a molecular weight of 295.34 g/mol, XLogP of 3.24, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate is sourced from PubChem (CID 90380267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).