tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate

C13H17NO6 — CID 58858118

IUPACtert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO6/c1-13(2,3)20-12(15)8-19-10-6-5-9(14(16)17)7-11(10)18-4/h5-7H,8H2,1-4H3
InChIKeyIKESLDDGWPFXRT-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.32
Rot. Bonds5

About tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate

tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate (PubChem CID 58858118) has the molecular formula C13H17NO6 and a molecular weight of 283.28 g/mol. Its IUPAC name is tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
PubChem CID58858118
Molecular FormulaC13H17NO6
Molecular Weight283.28 g/mol
Exact Mass283.11
IUPAC Nametert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
SMILESCOc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)(C)C
InChIInChI=1S/C13H17NO6/c1-13(2,3)20-12(15)8-19-10-6-5-9(14(16)17)7-11(10)18-4/h5-7H,8H2,1-4H3
InChIKeyIKESLDDGWPFXRT-UHFFFAOYSA-N
XLogP2.32
TPSA87.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

2-(2-methoxy-4-nitrophenoxy)-1-phenylethanone
CID 60606157
2-(2-methoxy-5-nitrophenoxy)acetamide
CID 7931860
(NE)-N-[1-(2-methoxy-4-nitrophenoxy)propan-2-ylidene]hydroxylamine
CID 134096596
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
tert-butyl N-[3-(2-methoxy-5-nitrophenoxy)propyl]carbamate
CID 142777700
tert-butyl 3-(2-methyl-4-nitrophenoxy)propanoate
CID 116659270
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
tert-butyl 2-[3-(3,4-dimethoxyphenyl)phenoxy]acetate
CID 67720502
(2-methoxy-5-nitrophenyl) 2-(2,5-dimethylphenoxy)acetate
CID 8908616
1-(furan-2-yl)-2-(2-methoxy-4-nitrophenoxy)ethanone
CID 62109954
1-(2-chloroethoxy)-2-methoxy-4-nitrobenzene
CID 22326897
methyl 2-(2-methoxy-4-nitrophenoxy)-3-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 114242164

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate?
The IUPAC name of tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate (CID 58858118) is tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate is COc1cc([N+](=O)[O-])ccc1OCC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate?
The InChIKey is IKESLDDGWPFXRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO6/c1-13(2,3)20-12(15)8-19-10-6-5-9(14(16)17)7-11(10)18-4/h5-7H,8H2,1-4H3.
What are the key properties of tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate?
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate has a molecular weight of 283.28 g/mol, XLogP of 2.32, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate is sourced from PubChem (CID 58858118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).