methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate

C15H21NO5 — CID 126644844

IUPACmethyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cc(C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-14(2,3)10-7-8-11(16(18)19)12(9-10)21-15(4,5)13(17)20-6/h7-9H,1-6H3
InChIKeyMCTWHYDETDYLID-UHFFFAOYSA-N
MW295.34 g/mol
LogP3.22
Rot. Bonds4

About methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate

methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate (PubChem CID 126644844) has the molecular formula C15H21NO5 and a molecular weight of 295.34 g/mol. Its IUPAC name is methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
PubChem CID126644844
Molecular FormulaC15H21NO5
Molecular Weight295.34 g/mol
Exact Mass295.14
IUPAC Namemethyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate
SMILESCOC(=O)C(C)(C)Oc1cc(C(C)(C)C)ccc1[N+](=O)[O-]
InChIInChI=1S/C15H21NO5/c1-14(2,3)10-7-8-11(16(18)19)12(9-10)21-15(4,5)13(17)20-6/h7-9H,1-6H3
InChIKeyMCTWHYDETDYLID-UHFFFAOYSA-N
XLogP3.22
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 ≤ 53.22
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-(5-bromo-2-nitrophenoxy)-2-methylpropanoate
CID 126645197
methyl 2-(5-fluoro-2-nitrophenoxy)-2-methylpropanoate
CID 18952075
ethyl 2-cyano-2-(3-methoxy-4-nitrophenyl)propanoate
CID 104572305
1-nitro-2-(trifluoromethoxy)-4-(trifluoromethyl)benzene
CID 171028704
ethyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenoxy]propanoate
CID 11461383
methyl 2-methyl-2-[2-nitro-4-(trifluoromethyl)phenyl]propanoate
CID 137332547
1-(4-tert-butyl-2-nitrophenyl)ethanone
CID 3490198
N-(4-tert-butylphenyl)-N,3-dimethyl-4-nitrobenzamide
CID 60560008
methyl 2-chloro-2-(4-hydroxy-3,5-dinitrophenyl)propanoate
CID 90826464
N-(4-tert-butylphenyl)-2-(5-fluoro-2-nitrophenoxy)acetamide
CID 7438477
4-fluoro-2-[(2-methylpropan-2-yl)oxy]-1-nitrobenzene
CID 71757600
CID 171371571
CID 171371571

Frequently Asked Questions

What is the IUPAC name of methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate?
The IUPAC name of methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate (CID 126644844) is methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate.
What is the SMILES notation for methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate?
The canonical SMILES for methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate is COC(=O)C(C)(C)Oc1cc(C(C)(C)C)ccc1[N+](=O)[O-].
What is the InChIKey of methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate?
The InChIKey is MCTWHYDETDYLID-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO5/c1-14(2,3)10-7-8-11(16(18)19)12(9-10)21-15(4,5)13(17)20-6/h7-9H,1-6H3.
What are the key properties of methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate?
methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate has a molecular weight of 295.34 g/mol, XLogP of 3.22, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(5-tert-butyl-2-nitrophenoxy)-2-methylpropanoate is sourced from PubChem (CID 126644844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).