methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate

C11H12FNO6 — CID 171864724

IUPACmethyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12FNO6/c1-5-7(9(14)10(15)11(16)19-2)3-6(12)4-8(5)13(17)18/h3-4,9-10,14-15H,1-2H3
InChIKeyLDDJVTFICODGSU-UHFFFAOYSA-N
MW273.22 g/mol
LogP0.61
Rot. Bonds4

About methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate

methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate (PubChem CID 171864724) has the molecular formula C11H12FNO6 and a molecular weight of 273.22 g/mol. Its IUPAC name is methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
PubChem CID171864724
Molecular FormulaC11H12FNO6
Molecular Weight273.22 g/mol
Exact Mass273.06
IUPAC Namemethyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate
SMILESCOC(=O)C(O)C(O)c1cc(F)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H12FNO6/c1-5-7(9(14)10(15)11(16)19-2)3-6(12)4-8(5)13(17)18/h3-4,9-10,14-15H,1-2H3
InChIKeyLDDJVTFICODGSU-UHFFFAOYSA-N
XLogP0.61
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.22
LogP ≤ 50.61
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-(2,5-difluoro-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864746
4-(5-fluoro-2-methyl-3-nitrophenyl)-3,4-dihydroxybutanamide
CID 171899844
methyl (2S,3R)-2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 90019008
methyl 2,3-dihydroxy-3-(4-hydroxy-2-nitrophenyl)propanoate
CID 171864555
3-(5-fluoro-2-hydroxy-3-nitrophenyl)-2,3-dihydroxypropanamide
CID 171868869
methyl 3-(2-amino-5-methoxy-3-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864956
3-azido-1-(5-fluoro-2-methyl-3-nitrophenyl)propane-1,2-diol
CID 170826691
methyl 4-fluoro-2-methyl-6-nitrobenzoate
CID 134647711
methyl (2S)-2-amino-2-(4-fluoro-2-nitrophenyl)acetate
CID 171206095
methyl (3S)-3-amino-3-(5-fluoro-2-hydroxy-3-nitrophenyl)propanoate;hydrochloride
CID 171255458
methyl 3-(3-amino-4-nitrophenyl)-2,3-dihydroxypropanoate
CID 171864446
methyl 2-(2,5-dimethyl-3-nitrophenyl)-2-[(2-methylpropan-2-yl)oxy]acetate
CID 90380267

Frequently Asked Questions

What is the IUPAC name of methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate?
The IUPAC name of methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate (CID 171864724) is methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate.
What is the SMILES notation for methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate?
The canonical SMILES for methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate is COC(=O)C(O)C(O)c1cc(F)cc([N+](=O)[O-])c1C.
What is the InChIKey of methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate?
The InChIKey is LDDJVTFICODGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12FNO6/c1-5-7(9(14)10(15)11(16)19-2)3-6(12)4-8(5)13(17)18/h3-4,9-10,14-15H,1-2H3.
What are the key properties of methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate?
methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate has a molecular weight of 273.22 g/mol, XLogP of 0.61, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(5-fluoro-2-methyl-3-nitrophenyl)-2,3-dihydroxypropanoate is sourced from PubChem (CID 171864724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).