tert-butyl 2-(2,3-dinitrophenoxy)acetate

C12H14N2O7 — CID 87079023

IUPACtert-butyl 2-(2,3-dinitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-12(2,3)21-10(15)7-20-9-6-4-5-8(13(16)17)11(9)14(18)19/h4-6H,7H2,1-3H3
InChIKeyOKGRHLQPIXKQFW-UHFFFAOYSA-N
MW298.25 g/mol
LogP2.22
Rot. Bonds5

About tert-butyl 2-(2,3-dinitrophenoxy)acetate

tert-butyl 2-(2,3-dinitrophenoxy)acetate (PubChem CID 87079023) has the molecular formula C12H14N2O7 and a molecular weight of 298.25 g/mol. Its IUPAC name is tert-butyl 2-(2,3-dinitrophenoxy)acetate.

Molecular Properties

Compound Nametert-butyl 2-(2,3-dinitrophenoxy)acetate
PubChem CID87079023
Molecular FormulaC12H14N2O7
Molecular Weight298.25 g/mol
Exact Mass298.08
IUPAC Nametert-butyl 2-(2,3-dinitrophenoxy)acetate
SMILESCC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H14N2O7/c1-12(2,3)21-10(15)7-20-9-6-4-5-8(13(16)17)11(9)14(18)19/h4-6H,7H2,1-3H3
InChIKeyOKGRHLQPIXKQFW-UHFFFAOYSA-N
XLogP2.22
TPSA121.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.25
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

tert-butyl 2-(2-amino-3-nitrophenoxy)acetate
CID 86067567
tert-butyl 2-(2-methoxy-4-nitrophenoxy)acetate
CID 58858118
1-hydroperoxy-2,3-dinitrobenzene
CID 174901589
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
ethyl 2-(2-chloro-3-nitrophenoxy)acetate
CID 91997015
tert-butyl 3-(2-methyl-3-nitrophenyl)-3-oxopropanoate
CID 121417198
tert-butyl 3-(2-bromo-6-nitrophenoxy)propanoate
CID 116659250
2-(3-methyl-2-nitrophenoxy)acetic acid
CID 43437973
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-(2,3-dinitrophenoxy)acetate?
The IUPAC name of tert-butyl 2-(2,3-dinitrophenoxy)acetate (CID 87079023) is tert-butyl 2-(2,3-dinitrophenoxy)acetate.
What is the SMILES notation for tert-butyl 2-(2,3-dinitrophenoxy)acetate?
The canonical SMILES for tert-butyl 2-(2,3-dinitrophenoxy)acetate is CC(C)(C)OC(=O)COc1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of tert-butyl 2-(2,3-dinitrophenoxy)acetate?
The InChIKey is OKGRHLQPIXKQFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N2O7/c1-12(2,3)21-10(15)7-20-9-6-4-5-8(13(16)17)11(9)14(18)19/h4-6H,7H2,1-3H3.
What are the key properties of tert-butyl 2-(2,3-dinitrophenoxy)acetate?
tert-butyl 2-(2,3-dinitrophenoxy)acetate has a molecular weight of 298.25 g/mol, XLogP of 2.22, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2,3-dinitrophenoxy)acetate is sourced from PubChem (CID 87079023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).