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

C11H13NO6 — CID 74433580

IUPACethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-5-3-4-6-8(7)12(16)17/h3-6,9-10,13-14H,2H2,1H3
InChIKeyJLLQUWJVQFBWNP-UHFFFAOYSA-N
MW255.23 g/mol
LogP0.55
Rot. Bonds5

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

ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate (PubChem CID 74433580) has the molecular formula C11H13NO6 and a molecular weight of 255.23 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
PubChem CID74433580
Molecular FormulaC11H13NO6
Molecular Weight255.23 g/mol
Exact Mass255.07
IUPAC Nameethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-5-3-4-6-8(7)12(16)17/h3-6,9-10,13-14H,2H2,1H3
InChIKeyJLLQUWJVQFBWNP-UHFFFAOYSA-N
XLogP0.55
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 50.55
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

[(2R,3R)-1-ethoxy-3-hydroxy-3-(2-nitrophenyl)-1-oxopropan-2-yl]azanium
CID 7331741
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
ethyl 2-chloro-2-(2-nitrophenyl)acetate
CID 104574680
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
ethyl (3S)-3-amino-3-(2-nitrophenyl)propanoate
CID 171217838
ethyl (2S)-2-cyano-2-(2-nitrophenyl)acetate
CID 6933994
ethyl 3-(2-ethylphenyl)-2,3-dihydroxypropanoate
CID 171865666
ethyl 2,3-dihydroxy-3-(2-sulfanylphenyl)propanoate
CID 171865532
ethyl (2S)-2-(2-nitrophenyl)-3-oxo-3-phenylpropanoate
CID 7056744
ethyl 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 6-hydroxy-6-(2-nitrophenyl)hexanoate
CID 102091501

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate (CID 74433580) is ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate is CCOC(=O)C(O)C(O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
The InChIKey is JLLQUWJVQFBWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO6/c1-2-18-11(15)10(14)9(13)7-5-3-4-6-8(7)12(16)17/h3-6,9-10,13-14H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate?
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate has a molecular weight of 255.23 g/mol, XLogP of 0.55, 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-nitrophenyl)propanoate is sourced from PubChem (CID 74433580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).