methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate

C10H9F2NO6 — CID 171864746

IUPACmethyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9F2NO6/c1-19-10(16)9(15)8(14)4-2-6(12)7(13(17)18)3-5(4)11/h2-3,8-9,14-15H,1H3
InChIKeyKQTRYBDFJKLNIG-UHFFFAOYSA-N
MW277.18 g/mol
LogP0.44
Rot. Bonds4

About methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate

methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864746) has the molecular formula C10H9F2NO6 and a molecular weight of 277.18 g/mol. Its IUPAC name is methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171864746
Molecular FormulaC10H9F2NO6
Molecular Weight277.18 g/mol
Exact Mass277.04
IUPAC Namemethyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C10H9F2NO6/c1-19-10(16)9(15)8(14)4-2-6(12)7(13(17)18)3-5(4)11/h2-3,8-9,14-15H,1H3
InChIKeyKQTRYBDFJKLNIG-UHFFFAOYSA-N
XLogP0.44
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.18
LogP ≤ 50.44
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

methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864724
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
dimethyl 2-(2-chloro-5-fluoro-4-nitrophenyl)propanedioate
CID 15390180
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
methyl 3-(2-fluoro-4,5-dimethoxyphenyl)-2,3-dihydroxypropanoate
CID 171865301
N-[4-(2,5-difluoro-4-nitrophenyl)-3,4-dihydroxybutyl]acetamide
CID 171883741
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
S-[3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropyl] ethanethioate
CID 170822626
methyl 3-(4-amino-5-fluoro-2-methylphenyl)-2,3-dihydroxypropanoate
CID 171864078
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
1,4-difluoro-2,5-dinitrobenzene
CID 14951568
1-(2,4-difluoro-5-nitrophenyl)-4-(methylamino)butane-1,2-diol
CID 171890904

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate (CID 171864746) is methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is KQTRYBDFJKLNIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9F2NO6/c1-19-10(16)9(15)8(14)4-2-6(12)7(13(17)18)3-5(4)11/h2-3,8-9,14-15H,1H3.
What are the key properties of methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate?
methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 277.18 g/mol, XLogP of 0.44, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).