ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate

C14H17NO6 — CID 139715530

IUPACethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-11(14(17)20-5-2)21-12-8-6-7-10(9(3)16)13(12)15(18)19/h6-8,11H,4-5H2,1-3H3
InChIKeyJYLWFTMYDXUQFA-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.52
Rot. Bonds7

About ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate

ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate (PubChem CID 139715530) has the molecular formula C14H17NO6 and a molecular weight of 295.29 g/mol. Its IUPAC name is ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate.

Molecular Properties

Compound Nameethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
PubChem CID139715530
Molecular FormulaC14H17NO6
Molecular Weight295.29 g/mol
Exact Mass295.11
IUPAC Nameethyl 2-(3-acetyl-2-nitrophenoxy)butanoate
SMILESCCOC(=O)C(CC)Oc1cccc(C(C)=O)c1[N+](=O)[O-]
InChIInChI=1S/C14H17NO6/c1-4-11(14(17)20-5-2)21-12-8-6-7-10(9(3)16)13(12)15(18)19/h6-8,11H,4-5H2,1-3H3
InChIKeyJYLWFTMYDXUQFA-UHFFFAOYSA-N
XLogP2.52
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.52
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

ethyl 2-[(4-nitro-2,3-dihydro-1H-inden-5-yl)oxy]butanoate
CID 70168547
3-butan-2-yloxy-2-nitrobenzoic acid
CID 115541024
ethyl (2S)-2-(4-nitrophenoxy)butanoate
CID 95358569
diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
ethyl 2-(2-acetyl-4-bromophenoxy)butanoate
CID 64661751
ethyl 2-[3-chloro-2-(hydroxymethyl)phenoxy]butanoate
CID 113276891
ethyl 3-(2-nitro-3-propan-2-yloxyphenyl)-2-oxopropanoate
CID 11208654
ethyl 2-(5-chloro-2-nitrophenoxy)butanoate
CID 64662459
ethyl 2-(4-methoxy-2-nitrophenoxy)butanoate
CID 60656318
3-ethoxy-2-nitrobenzoyl chloride
CID 139644234
ethyl (2R)-2-(2,6-dimethylphenoxy)butanoate
CID 125470264
2-(1-ethoxy-1-oxobutan-2-yl)oxy-5-methylbenzoic acid
CID 64662565

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate?
The IUPAC name of ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate (CID 139715530) is ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate.
What is the SMILES notation for ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate?
The canonical SMILES for ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate is CCOC(=O)C(CC)Oc1cccc(C(C)=O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate?
The InChIKey is JYLWFTMYDXUQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO6/c1-4-11(14(17)20-5-2)21-12-8-6-7-10(9(3)16)13(12)15(18)19/h6-8,11H,4-5H2,1-3H3.
What are the key properties of ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate?
ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate has a molecular weight of 295.29 g/mol, XLogP of 2.52, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetyl-2-nitrophenoxy)butanoate is sourced from PubChem (CID 139715530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).