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

C11H13NO7 — CID 171866600

IUPACethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO7/c1-2-19-11(16)10(15)9(14)6-3-4-8(13)7(5-6)12(17)18/h3-5,9-10,13-15H,2H2,1H3
InChIKeyPBEDJPFRHWLOHB-UHFFFAOYSA-N
MW271.23 g/mol
LogP0.26
Rot. Bonds5

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

ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate (PubChem CID 171866600) has the molecular formula C11H13NO7 and a molecular weight of 271.23 g/mol. Its IUPAC name is ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate.

Molecular Properties

Compound Nameethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
PubChem CID171866600
Molecular FormulaC11H13NO7
Molecular Weight271.23 g/mol
Exact Mass271.07
IUPAC Nameethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate
SMILESCCOC(=O)C(O)C(O)c1ccc(O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13NO7/c1-2-19-11(16)10(15)9(14)6-3-4-8(13)7(5-6)12(17)18/h3-5,9-10,13-15H,2H2,1H3
InChIKeyPBEDJPFRHWLOHB-UHFFFAOYSA-N
XLogP0.26
TPSA130.13 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.23
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-(4-amino-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171866491
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-methylphenyl)propanoate
CID 171865724
ethyl (2S,3R)-2,3-dihydroxy-3-(4-nitrophenyl)propanoate
CID 11149499
ethyl 3-(3-carbamoyl-4-hydroxyphenyl)-2,3-dihydroxypropanoate
CID 171866564
ethyl 3,4-dihydroxy-4-(3-hydroxy-4-nitrophenyl)butanoate
CID 171897881
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
ethyl 2,3-dihydroxy-3-(4-hydroxyphenyl)propanoate
CID 171865553
1-(4-hydroxy-3-nitrophenyl)butane-1,2,4-triol
CID 171872801
4-[(R)-amino(diethoxyphosphoryl)methyl]-2-nitrophenol
CID 171192076
methyl (2S)-2-amino-2-(4-hydroxy-3-nitrophenyl)acetate
CID 171199968
4-[(1R)-1-aminohexyl]-2-nitrophenol;hydrochloride
CID 171199939
ethyl 2,3-dihydroxy-3-(2-methyl-6-nitrophenyl)propanoate
CID 171866575

Frequently Asked Questions

What is the IUPAC name of ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate?
The IUPAC name of ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate (CID 171866600) is ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate.
What is the SMILES notation for ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate?
The canonical SMILES for ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate is CCOC(=O)C(O)C(O)c1ccc(O)c([N+](=O)[O-])c1.
What is the InChIKey of ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate?
The InChIKey is PBEDJPFRHWLOHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO7/c1-2-19-11(16)10(15)9(14)6-3-4-8(13)7(5-6)12(17)18/h3-5,9-10,13-15H,2H2,1H3.
What are the key properties of ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate?
ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate has a molecular weight of 271.23 g/mol, XLogP of 0.26, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,3-dihydroxy-3-(4-hydroxy-3-nitrophenyl)propanoate is sourced from PubChem (CID 171866600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).