methyl 2-(2-acetyl-4-nitrophenoxy)acetate

C11H11NO6 — CID 13499189

IUPACmethyl 2-(2-acetyl-4-nitrophenoxy)acetate
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H11NO6/c1-7(13)9-5-8(12(15)16)3-4-10(9)18-6-11(14)17-2/h3-5H,6H2,1-2H3
InChIKeyNMIKEWWNCIQHNK-UHFFFAOYSA-N
MW253.21 g/mol
LogP1.35
Rot. Bonds5

About methyl 2-(2-acetyl-4-nitrophenoxy)acetate

methyl 2-(2-acetyl-4-nitrophenoxy)acetate (PubChem CID 13499189) has the molecular formula C11H11NO6 and a molecular weight of 253.21 g/mol. Its IUPAC name is methyl 2-(2-acetyl-4-nitrophenoxy)acetate.

Molecular Properties

Compound Namemethyl 2-(2-acetyl-4-nitrophenoxy)acetate
PubChem CID13499189
Molecular FormulaC11H11NO6
Molecular Weight253.21 g/mol
Exact Mass253.06
IUPAC Namemethyl 2-(2-acetyl-4-nitrophenoxy)acetate
SMILESCOC(=O)COc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H11NO6/c1-7(13)9-5-8(12(15)16)3-4-10(9)18-6-11(14)17-2/h3-5H,6H2,1-2H3
InChIKeyNMIKEWWNCIQHNK-UHFFFAOYSA-N
XLogP1.35
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.21
LogP ≤ 51.35
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

1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-(2-acetyl-4-nitrophenoxy)-N-cyclopropyl-N-methylacetamide
CID 115774350
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
methyl 2-[2-(2-chlorophenyl)-4-nitrophenoxy]acetate
CID 165352732
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
ethyl 2-[2-(2-ethoxy-2-oxoethoxy)-4-nitrophenoxy]acetate
CID 12678067
ethyl 2-(2-fluoro-4-nitrophenoxy)acetate
CID 43259205

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2-acetyl-4-nitrophenoxy)acetate?
The IUPAC name of methyl 2-(2-acetyl-4-nitrophenoxy)acetate (CID 13499189) is methyl 2-(2-acetyl-4-nitrophenoxy)acetate.
What is the SMILES notation for methyl 2-(2-acetyl-4-nitrophenoxy)acetate?
The canonical SMILES for methyl 2-(2-acetyl-4-nitrophenoxy)acetate is COC(=O)COc1ccc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of methyl 2-(2-acetyl-4-nitrophenoxy)acetate?
The InChIKey is NMIKEWWNCIQHNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO6/c1-7(13)9-5-8(12(15)16)3-4-10(9)18-6-11(14)17-2/h3-5H,6H2,1-2H3.
What are the key properties of methyl 2-(2-acetyl-4-nitrophenoxy)acetate?
methyl 2-(2-acetyl-4-nitrophenoxy)acetate has a molecular weight of 253.21 g/mol, XLogP of 1.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2-acetyl-4-nitrophenoxy)acetate is sourced from PubChem (CID 13499189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).