ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate

C12H15NO5 — CID 125496350

IUPACethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
SMILESCCOC(=O)CCCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-2-18-11(15)8-4-6-9-5-3-7-10(14)12(9)13(16)17/h3,5,7,14H,2,4,6,8H2,1H3
InChIKeyZYSNJXZYJDWUEA-UHFFFAOYSA-N
MW253.25 g/mol
LogP2.19
Rot. Bonds6

About ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate

ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate (PubChem CID 125496350) has the molecular formula C12H15NO5 and a molecular weight of 253.25 g/mol. Its IUPAC name is ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate.

Molecular Properties

Compound Nameethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
PubChem CID125496350
Molecular FormulaC12H15NO5
Molecular Weight253.25 g/mol
Exact Mass253.10
IUPAC Nameethyl 4-(3-hydroxy-2-nitrophenyl)butanoate
SMILESCCOC(=O)CCCc1cccc(O)c1[N+](=O)[O-]
InChIInChI=1S/C12H15NO5/c1-2-18-11(15)8-4-6-9-5-3-7-10(14)12(9)13(16)17/h3,5,7,14H,2,4,6,8H2,1H3
InChIKeyZYSNJXZYJDWUEA-UHFFFAOYSA-N
XLogP2.19
TPSA89.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.25
LogP ≤ 52.19
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

ethyl 4-(2-hydroxyphenyl)butanoate
CID 22461645
1-O-ethyl 10-O-[(3-methyl-2-nitrophenyl)methyl] decanedioate
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ethyl 4-(3-fluoro-2-nitroanilino)butanoate
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4-(3-butyl-2-nitrophenyl)butanoic acid
CID 69132504
(2-nitro-3-pentadecylphenyl) pentadecanoate
CID 102468328
3-(3-ethoxycarbonyl-2-nitrophenyl)propanoic acid
CID 134644332
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CID 159268955
ethyl 4-(2-phenylphenyl)butanoate
CID 67832505
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
ethyl 4-(2-diphenylphosphanylphenyl)butanoate;hydrobromide
CID 172866097
1,3-dinitrobenzene;ethyl butanoate
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CID 68623625

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate?
The IUPAC name of ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate (CID 125496350) is ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate.
What is the SMILES notation for ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate?
The canonical SMILES for ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate is CCOC(=O)CCCc1cccc(O)c1[N+](=O)[O-].
What is the InChIKey of ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate?
The InChIKey is ZYSNJXZYJDWUEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO5/c1-2-18-11(15)8-4-6-9-5-3-7-10(14)12(9)13(16)17/h3,5,7,14H,2,4,6,8H2,1H3.
What are the key properties of ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate?
ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate has a molecular weight of 253.25 g/mol, XLogP of 2.19, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-hydroxy-2-nitrophenyl)butanoate is sourced from PubChem (CID 125496350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).