ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate

C13H17NO7 — CID 171867034

IUPACethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1OCC
InChIInChI=1S/C13H17NO7/c1-3-20-10-6-5-8(14(18)19)7-9(10)11(15)12(16)13(17)21-4-2/h5-7,11-12,15-16H,3-4H2,1-2H3
InChIKeyGDBJBHBGIARMEZ-UHFFFAOYSA-N
MW299.28 g/mol
LogP0.95
Rot. Bonds7

About ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate

ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171867034) has the molecular formula C13H17NO7 and a molecular weight of 299.28 g/mol. Its IUPAC name is ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Nameethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171867034
Molecular FormulaC13H17NO7
Molecular Weight299.28 g/mol
Exact Mass299.10
IUPAC Nameethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1OCC
InChIInChI=1S/C13H17NO7/c1-3-20-10-6-5-8(14(18)19)7-9(10)11(15)12(16)13(17)21-4-2/h5-7,11-12,15-16H,3-4H2,1-2H3
InChIKeyGDBJBHBGIARMEZ-UHFFFAOYSA-N
XLogP0.95
TPSA119.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
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 2,3-dihydroxy-3-(2-methyl-4-nitrophenyl)propanoate
CID 171866574
ethyl 2,3-dihydroxy-3-[5-nitro-2-(trifluoromethyl)phenyl]propanoate
CID 171867064
1-(2-ethoxy-5-nitrophenyl)ethanol
CID 116541848
2-(2-ethoxy-5-nitrophenyl)-2-hydroxyacetic acid
CID 131861616
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
tert-butyl N-[4-(2-ethoxy-5-nitrophenyl)-3,4-dihydroxybutyl]carbamate
CID 171885777
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
3-[2-[(1R)-1-hydroxyethyl]-4-nitrophenoxy]propanamide
CID 104890078
ethyl (2R,3S)-2,3-dihydroxy-3-(4-methoxy-2-nitrophenyl)propanoate
CID 122678400
(2-ethoxy-5-nitrophenyl)methanamine
CID 43472563
(2-ethoxy-5-nitrophenyl)methanol
CID 28963811

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate (CID 171867034) is ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate is CCOC(=O)C(O)C(O)c1cc([N+](=O)[O-])ccc1OCC.
What is the InChIKey of ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is GDBJBHBGIARMEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO7/c1-3-20-10-6-5-8(14(18)19)7-9(10)11(15)12(16)13(17)21-4-2/h5-7,11-12,15-16H,3-4H2,1-2H3.
What are the key properties of ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate?
ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 299.28 g/mol, XLogP of 0.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-ethoxy-5-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171867034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).