ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate

C12H12F3NO6 — CID 171867064

IUPACethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO6/c1-2-22-11(19)10(18)9(17)7-5-6(16(20)21)3-4-8(7)12(13,14)15/h3-5,9-10,17-18H,2H2,1H3
InChIKeyXKNCSJABDREUQQ-UHFFFAOYSA-N
MW323.22 g/mol
LogP1.57
Rot. Bonds5

About ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate

ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate (PubChem CID 171867064) has the molecular formula C12H12F3NO6 and a molecular weight of 323.22 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
PubChem CID171867064
Molecular FormulaC12H12F3NO6
Molecular Weight323.22 g/mol
Exact Mass323.06
IUPAC Nameethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1C(F)(F)F
InChIInChI=1S/C12H12F3NO6/c1-2-22-11(19)10(18)9(17)7-5-6(16(20)21)3-4-8(7)12(13,14)15/h3-5,9-10,17-18H,2H2,1H3
InChIKeyXKNCSJABDREUQQ-UHFFFAOYSA-N
XLogP1.57
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.22
LogP ≤ 51.57
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-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 2,3-dihydroxy-3-[2-(trifluoromethyl)phenyl]propanoate
CID 171866347
ethyl 3-(2-chloro-5-nitro-3-pyridinyl)-2,3-dihydroxypropanoate
CID 171866471
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl (3S)-3-amino-2-fluoro-3-(2-fluoro-5-nitrophenyl)propanoate
CID 171248340
ethyl (2R,3S)-2,3-dihydroxy-3-(6-nitro-1,3-benzodioxol-5-yl)propanoate
CID 6709930
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl (3R)-3-amino-3-(2-chloro-5-nitrophenyl)-2,2-difluoropropanoate
CID 171241884
ethyl (3S)-3-amino-2,2-difluoro-3-(2-fluoro-5-nitrophenyl)propanoate;hydrochloride
CID 171248328
ethyl 3-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate (CID 171867064) is ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate is CCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1C(F)(F)F.
What is the InChIKey of ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate?
The InChIKey is XKNCSJABDREUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO6/c1-2-22-11(19)10(18)9(17)7-5-6(16(20)21)3-4-8(7)12(13,14)15/h3-5,9-10,17-18H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate?
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate has a molecular weight of 323.22 g/mol, XLogP of 1.57, 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-[5-nitro-2-(trifluoromethyl)phenyl]propanoate is sourced from PubChem (CID 171867064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).