2-(2-acetyl-4-nitrophenoxy)pentanoic acid

C13H15NO6 — CID 116541638

IUPAC2-(2-acetyl-4-nitrophenoxy)pentanoic acid
SMILESCCCC(Oc1ccc([N+](=O)[O-])cc1C(C)=O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-3-4-12(13(16)17)20-11-6-5-9(14(18)19)7-10(11)8(2)15/h5-7,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyFWONBPWVJYFQIS-UHFFFAOYSA-N
MW281.26 g/mol
LogP2.43
Rot. Bonds7

About 2-(2-acetyl-4-nitrophenoxy)pentanoic acid

2-(2-acetyl-4-nitrophenoxy)pentanoic acid (PubChem CID 116541638) has the molecular formula C13H15NO6 and a molecular weight of 281.26 g/mol. Its IUPAC name is 2-(2-acetyl-4-nitrophenoxy)pentanoic acid.

Molecular Properties

Compound Name2-(2-acetyl-4-nitrophenoxy)pentanoic acid
PubChem CID116541638
Molecular FormulaC13H15NO6
Molecular Weight281.26 g/mol
Exact Mass281.09
IUPAC Name2-(2-acetyl-4-nitrophenoxy)pentanoic acid
SMILESCCCC(Oc1ccc([N+](=O)[O-])cc1C(C)=O)C(=O)O
InChIInChI=1S/C13H15NO6/c1-3-4-12(13(16)17)20-11-6-5-9(14(18)19)7-10(11)8(2)15/h5-7,12H,3-4H2,1-2H3,(H,16,17)
InChIKeyFWONBPWVJYFQIS-UHFFFAOYSA-N
XLogP2.43
TPSA106.74 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.26
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

2-(2-acetyl-4-chlorophenoxy)pentanoic acid
CID 83040836
2-(2-acetyl-4-nitrophenoxy)propanenitrile
CID 116541633
2-(2-methoxy-5-nitrophenoxy)butanoic acid
CID 43808815
ethyl 2-[2-(aminomethyl)-4-nitrophenoxy]pentanoate
CID 83036342
2-(2-acetyl-4-nitrophenoxy)-N,N-dimethylpropanamide
CID 116541587
2-(2-acetyl-4-nitrophenoxy)-N-ethylacetamide
CID 115774349
1-[2-(2-methoxyethoxy)-5-nitrophenyl]ethanone
CID 62872855
1-[2-(3-methoxypropoxy)-5-nitrophenyl]ethanone
CID 62873760
methyl 2-(2-acetyl-4-nitrophenoxy)acetate
CID 13499189
1-[2-(4-chlorophenoxy)-5-nitrophenyl]ethanone
CID 62873585
2-(1-amino-1-oxopropan-2-yl)oxy-5-nitrobenzoic acid
CID 43472842
1-[2-[(2R)-3-bromo-2-hydroxypropoxy]-5-nitrophenyl]ethanone
CID 11427119

Frequently Asked Questions

What is the IUPAC name of 2-(2-acetyl-4-nitrophenoxy)pentanoic acid?
The IUPAC name of 2-(2-acetyl-4-nitrophenoxy)pentanoic acid (CID 116541638) is 2-(2-acetyl-4-nitrophenoxy)pentanoic acid.
What is the SMILES notation for 2-(2-acetyl-4-nitrophenoxy)pentanoic acid?
The canonical SMILES for 2-(2-acetyl-4-nitrophenoxy)pentanoic acid is CCCC(Oc1ccc([N+](=O)[O-])cc1C(C)=O)C(=O)O.
What is the InChIKey of 2-(2-acetyl-4-nitrophenoxy)pentanoic acid?
The InChIKey is FWONBPWVJYFQIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO6/c1-3-4-12(13(16)17)20-11-6-5-9(14(18)19)7-10(11)8(2)15/h5-7,12H,3-4H2,1-2H3,(H,16,17).
What are the key properties of 2-(2-acetyl-4-nitrophenoxy)pentanoic acid?
2-(2-acetyl-4-nitrophenoxy)pentanoic acid has a molecular weight of 281.26 g/mol, XLogP of 2.43, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acetyl-4-nitrophenoxy)pentanoic acid is sourced from PubChem (CID 116541638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).