tert-butyl 2-(2-amino-3-nitrophenoxy)acetate

C12H16N2O5 — CID 86067567

IUPACtert-butyl 2-(2-amino-3-nitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O5/c1-12(2,3)19-10(15)7-18-9-6-4-5-8(11(9)13)14(16)17/h4-6H,7,13H2,1-3H3
InChIKeyOGYYOFJMFDJMKY-UHFFFAOYSA-N
MW268.27 g/mol
LogP1.90
Rot. Bonds4

About tert-butyl 2-(2-amino-3-nitrophenoxy)acetate

tert-butyl 2-(2-amino-3-nitrophenoxy)acetate (PubChem CID 86067567) has the molecular formula C12H16N2O5 and a molecular weight of 268.27 g/mol. Its IUPAC name is tert-butyl 2-(2-amino-3-nitrophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2-amino-3-nitrophenoxy)acetate
PubChem CID86067567
Molecular FormulaC12H16N2O5
Molecular Weight268.27 g/mol
Exact Mass268.11
IUPAC Nametert-butyl 2-(2-amino-3-nitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1N
InChIInChI=1S/C12H16N2O5/c1-12(2,3)19-10(15)7-18-9-6-4-5-8(11(9)13)14(16)17/h4-6H,7,13H2,1-3H3
InChIKeyOGYYOFJMFDJMKY-UHFFFAOYSA-N
XLogP1.90
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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-(2,3-dinitrophenoxy)acetate
CID 87079023
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
2-(2-methyl-3-nitrophenoxy)acetamide
CID 47214184
tert-butyl 2-[(2-bromo-4-nitro-3-pyridinyl)oxy]acetate
CID 170614841
tert-butyl 2-[2-(2-hydroxyethoxy)phenoxy]acetate
CID 142585494
tert-butyl 2-(3-chloro-2-iodophenoxy)acetate
CID 16741488
(4-tert-butyl-2,6-dimethylphenyl)methyl 2-(2-nitrophenoxy)acetate
CID 7889853
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
tert-butyl 2-(2,3-diformylphenoxy)acetate
CID 178004978
propan-2-yl 2-(2-bromo-3-nitrophenoxy)acetate
CID 113497784

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-amino-3-nitrophenoxy)acetate?
The IUPAC name of tert-butyl 2-(2-amino-3-nitrophenoxy)acetate (CID 86067567) is tert-butyl 2-(2-amino-3-nitrophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2-amino-3-nitrophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2-amino-3-nitrophenoxy)acetate is CC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1N.
What is the InChIKey of tert-butyl 2-(2-amino-3-nitrophenoxy)acetate?
The InChIKey is OGYYOFJMFDJMKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5/c1-12(2,3)19-10(15)7-18-9-6-4-5-8(11(9)13)14(16)17/h4-6H,7,13H2,1-3H3.
What are the key properties of tert-butyl 2-(2-amino-3-nitrophenoxy)acetate?
tert-butyl 2-(2-amino-3-nitrophenoxy)acetate has a molecular weight of 268.27 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-amino-3-nitrophenoxy)acetate is sourced from PubChem (CID 86067567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).