2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid

C11H13NO6 — CID 150810967

IUPAC2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
SMILESCCOC(O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H13NO6/c1-2-18-11(15,10(13)14)7-8-3-5-9(6-4-8)12(16)17/h3-6,15H,2,7H2,1H3,(H,13,14)
InChIKeyKHWQRACEEZKALW-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.95
Rot. Bonds6

About 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid

2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid (PubChem CID 150810967) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
PubChem CID150810967
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Name2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid
SMILESCCOC(O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C11H13NO6/c1-2-18-11(15,10(13)14)7-8-3-5-9(6-4-8)12(16)17/h3-6,15H,2,7H2,1H3,(H,13,14)
InChIKeyKHWQRACEEZKALW-UHFFFAOYSA-N
XLogP0.95
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 3-(4-nitrophenyl)-2-oxopropanoate
CID 15716402
2-cyclopropyl-2-methyl-3-(4-nitrophenyl)propanoic acid
CID 83154447
2-amino-3-[(2-methylpropan-2-yl)oxy]-2-[(4-nitrophenyl)methyl]-3-oxopropanoic acid
CID 70416180
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
2-methyl-1-(4-nitrophenyl)but-3-yn-2-ol
CID 23345638
tert-butyl N-[2-methyl-1-(4-nitrophenyl)propan-2-yl]carbamate
CID 22981071
2-methyl-3-(4-nitrophenyl)-2-pyrrolidin-1-ylpropanoic acid
CID 84747091
(2S)-2-benzamido-2-[(4-nitrophenyl)methyl]butanoic acid
CID 68845942
3-ethylpentan-3-ol;4-nitrobenzoic acid
CID 71350734
2-methyl-2-[methyl-[2-(4-nitrophenyl)acetyl]amino]propanoic acid
CID 62819150
azane;1-ethyl-4-nitrobenzene
CID 19043225
ethyl (2R)-2-amino-3-(4-nitrophenyl)propanoate
CID 12608011

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid?
The IUPAC name of 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid (CID 150810967) is 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid.
What is the SMILES notation for 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid?
The canonical SMILES for 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid is CCOC(O)(Cc1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid?
The InChIKey is KHWQRACEEZKALW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-2-18-11(15,10(13)14)7-8-3-5-9(6-4-8)12(16)17/h3-6,15H,2,7H2,1H3,(H,13,14).
What are the key properties of 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid?
2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid has a molecular weight of 255.23 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-hydroxy-3-(4-nitrophenyl)propanoic acid is sourced from PubChem (CID 150810967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).