3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid

C11H13NO5 — CID 91138136

IUPAC3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
SMILESCCc1cc([N+](=O)[O-])ccc1CC(O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-7-5-9(12(16)17)4-3-8(7)6-10(13)11(14)15/h3-5,10,13H,2,6H2,1H3,(H,14,15)
InChIKeyHYJKRNKILAAGGK-UHFFFAOYSA-N
MW239.23 g/mol
LogP1.15
Rot. Bonds5

About 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid

3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid (PubChem CID 91138136) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid.

Molecular Properties

Compound Name3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
PubChem CID91138136
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid
SMILESCCc1cc([N+](=O)[O-])ccc1CC(O)C(=O)O
InChIInChI=1S/C11H13NO5/c1-2-7-5-9(12(16)17)4-3-8(7)6-10(13)11(14)15/h3-5,10,13H,2,6H2,1H3,(H,14,15)
InChIKeyHYJKRNKILAAGGK-UHFFFAOYSA-N
XLogP1.15
TPSA100.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 51.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-ethyl-5-nitrophenol
CID 18980077
3-(2-hydroxy-5-nitrophenyl)-2-methylpropanoic acid
CID 117322793
2-hydroxy-2-[5-nitro-2-(2-oxopropyl)phenyl]acetic acid
CID 134657937
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
2-ethyl-4-nitrobenzamide
CID 22004501
1-(2-iodo-4-nitrophenyl)-3-methylbutan-2-ol
CID 66093104
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
2-[2-(3-bromo-2-oxopropyl)-4-nitrophenyl]-2-hydroxyacetic acid
CID 135741205
2-(carboxyamino)-3-(2-methyl-4-nitrophenyl)propanoic acid
CID 153326234
(2S)-2-amino-3-(2-iodo-4-nitrophenyl)propanoic acid
CID 54574280
2-hydroxy-3-[(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 66166278
methyl 2-ethyl-5-nitrobenzoate
CID 54220219

Frequently Asked Questions

What is the IUPAC name of 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid?
The IUPAC name of 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid (CID 91138136) is 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid.
What is the SMILES notation for 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid?
The canonical SMILES for 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid is CCc1cc([N+](=O)[O-])ccc1CC(O)C(=O)O.
What is the InChIKey of 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid?
The InChIKey is HYJKRNKILAAGGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO5/c1-2-7-5-9(12(16)17)4-3-8(7)6-10(13)11(14)15/h3-5,10,13H,2,6H2,1H3,(H,14,15).
What are the key properties of 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid?
3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid has a molecular weight of 239.23 g/mol, XLogP of 1.15, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-ethyl-4-nitrophenyl)-2-hydroxypropanoic acid is sourced from PubChem (CID 91138136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).