2-(5-methyl-2-nitrophenoxy)ethyl acetate

C11H13NO5 — CID 10082949

IUPAC2-(5-methyl-2-nitrophenoxy)ethyl acetate
SMILESCC(=O)OCCOc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-8-3-4-10(12(14)15)11(7-8)17-6-5-16-9(2)13/h3-4,7H,5-6H2,1-2H3
InChIKeyFYELYWDGTWFNQV-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.85
Rot. Bonds5

About 2-(5-methyl-2-nitrophenoxy)ethyl acetate

2-(5-methyl-2-nitrophenoxy)ethyl acetate (PubChem CID 10082949) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrophenoxy)ethyl acetate.

Molecular Properties

Compound Name2-(5-methyl-2-nitrophenoxy)ethyl acetate
PubChem CID10082949
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name2-(5-methyl-2-nitrophenoxy)ethyl acetate
SMILESCC(=O)OCCOc1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO5/c1-8-3-4-10(12(14)15)11(7-8)17-6-5-16-9(2)13/h3-4,7H,5-6H2,1-2H3
InChIKeyFYELYWDGTWFNQV-UHFFFAOYSA-N
XLogP1.85
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.85
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

2-[5-(2-acetyloxyethoxy)-2,4-dinitrophenoxy]ethyl acetate
CID 2748936
ethyl 2-amino-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63041279
4-methyl-2-(3-methylbutoxy)-1-nitrobenzene
CID 66999028
2-[2-[2-[2-(2-acetyloxyethoxy)ethoxy]-4-methylphenoxy]ethoxy]ethyl acetate
CID 163667516
methyl 2-(methylamino)-4-(5-methyl-2-nitrophenoxy)butanoate
CID 63040907
5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 54966230
tert-butyl carbamate;3-(5-methyl-2-nitrophenoxy)propanoic acid
CID 144684493
1-amino-3-(5-methyl-2-nitrophenoxy)propan-2-ol
CID 24701939
N'-hydroxy-2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 77063452
1-[2-(5-methyl-2-nitrophenoxy)ethyl]azepan-1-ium
CID 7442936
2,2-dimethyl-5-(5-methyl-2-nitrophenoxy)pentanimidamide
CID 65258216
3-(5-methyl-2-nitrophenoxy)butan-2-one
CID 60652373

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrophenoxy)ethyl acetate?
The IUPAC name of 2-(5-methyl-2-nitrophenoxy)ethyl acetate (CID 10082949) is 2-(5-methyl-2-nitrophenoxy)ethyl acetate.
What is the SMILES notation for 2-(5-methyl-2-nitrophenoxy)ethyl acetate?
The canonical SMILES for 2-(5-methyl-2-nitrophenoxy)ethyl acetate is CC(=O)OCCOc1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-methyl-2-nitrophenoxy)ethyl acetate?
The InChIKey is FYELYWDGTWFNQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-8-3-4-10(12(14)15)11(7-8)17-6-5-16-9(2)13/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-(5-methyl-2-nitrophenoxy)ethyl acetate?
2-(5-methyl-2-nitrophenoxy)ethyl acetate has a molecular weight of 239.23 g/mol, XLogP of 1.85, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrophenoxy)ethyl acetate is sourced from PubChem (CID 10082949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).