1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone

C11H13NO5 — CID 62872855

IUPAC1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
SMILESCOCCOc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H13NO5/c1-8(13)10-7-9(12(14)15)3-4-11(10)17-6-5-16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJLWKZKPCZYGZJD-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.82
Rot. Bonds6

About 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone

1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone (PubChem CID 62872855) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone.

Molecular Properties

Compound Name1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
PubChem CID62872855
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
SMILESCOCCOc1ccc([N+](=O)[O-])cc1C(C)=O
InChIInChI=1S/C11H13NO5/c1-8(13)10-7-9(12(14)15)3-4-11(10)17-6-5-16-2/h3-4,7H,5-6H2,1-2H3
InChIKeyJLWKZKPCZYGZJD-UHFFFAOYSA-N
XLogP1.82
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 2725637
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(3-methylsulfonylpropoxy)-5-nitrophenyl]ethanone
CID 115774331
1,2-bis(2-methoxyethoxy)-4-nitrobenzene;carbamic acid
CID 175523332
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119
1-[2-[2-(2-methylimidazol-1-yl)ethoxy]-5-nitrophenyl]ethanone
CID 116541603
2-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104560476
1-[2-[(5-ethylthiophen-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 116541610
1-[2-[(1-methylpyrazol-3-yl)methoxy]-5-nitrophenyl]ethanone
CID 115969597
1-[2-[ethyl(2-methoxyethyl)amino]-5-nitrophenyl]ethanone
CID 55129442

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone?
The IUPAC name of 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone (CID 62872855) is 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone.
What is the SMILES notation for 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone?
The canonical SMILES for 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone is COCCOc1ccc([N+](=O)[O-])cc1C(C)=O.
What is the InChIKey of 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone?
The InChIKey is JLWKZKPCZYGZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-8(13)10-7-9(12(14)15)3-4-11(10)17-6-5-16-2/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone?
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone has a molecular weight of 239.23 g/mol, XLogP of 1.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone is sourced from PubChem (CID 62872855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).