ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate

C12H15NO6 — CID 171866574

IUPACethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO6/c1-3-19-12(16)11(15)10(14)9-5-4-8(13(17)18)6-7(9)2/h4-6,10-11,14-15H,3H2,1-2H3
InChIKeyZLKYTJRPBQWCDF-UHFFFAOYSA-N
MW269.25 g/mol
LogP0.86
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate

ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate (PubChem CID 171866574) has the molecular formula C12H15NO6 and a molecular weight of 269.25 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
PubChem CID171866574
Molecular FormulaC12H15NO6
Molecular Weight269.25 g/mol
Exact Mass269.09
IUPAC Nameethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc([N+](=O)[O-])cc1C
InChIInChI=1S/C12H15NO6/c1-3-19-12(16)11(15)10(14)9-5-4-8(13(17)18)6-7(9)2/h4-6,10-11,14-15H,3H2,1-2H3
InChIKeyZLKYTJRPBQWCDF-UHFFFAOYSA-N
XLogP0.86
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.25
LogP ≤ 50.86
H-Bond Donors ≤ 52
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 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867034
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 3-(2,4-dimethylphenyl)-2,3-dihydroxypropanoate
CID 171865672
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
methyl 4-(3-ethoxy-1,2-dihydroxy-3-oxopropyl)-3-methylbenzoate
CID 171866670
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 3-(3-carbamoyl-5-nitrophenyl)-2,3-dihydroxypropanoate
CID 171867002
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate (CID 171866574) is ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate is CCOC(=O)C(O)C(O)c1ccc([N+](=O)[O-])cc1C.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate?
The InChIKey is ZLKYTJRPBQWCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO6/c1-3-19-12(16)11(15)10(14)9-5-4-8(13(17)18)6-7(9)2/h4-6,10-11,14-15H,3H2,1-2H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate?
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate has a molecular weight of 269.25 g/mol, XLogP of 0.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate is sourced from PubChem (CID 171866574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).