methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate

C9H8FNO6 — CID 117364125

IUPACmethyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C9H8FNO6/c1-17-9(14)8(13)5-2-4(11(15)16)3-6(10)7(5)12/h2-3,8,12-13H,1H3
InChIKeyCPPVLDMZIHXOND-UHFFFAOYSA-N
MW245.16 g/mol
LogP0.65
Rot. Bonds3

About methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate

methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate (PubChem CID 117364125) has the molecular formula C9H8FNO6 and a molecular weight of 245.16 g/mol. Its IUPAC name is methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate.

Molecular Properties

Compound Namemethyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
PubChem CID117364125
Molecular FormulaC9H8FNO6
Molecular Weight245.16 g/mol
Exact Mass245.03
IUPAC Namemethyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate
SMILESCOC(=O)C(O)c1cc([N+](=O)[O-])cc(F)c1O
InChIInChI=1S/C9H8FNO6/c1-17-9(14)8(13)5-2-4(11(15)16)3-6(10)7(5)12/h2-3,8,12-13H,1H3
InChIKeyCPPVLDMZIHXOND-UHFFFAOYSA-N
XLogP0.65
TPSA109.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.16
LogP ≤ 50.65
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'}

Analyze methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-(2-fluoro-5-nitrophenyl)-2-hydroxyacetate
CID 22590188
2-(1-aminoethyl)-6-fluoro-4-nitrophenol
CID 117289050
methyl (3R)-3-amino-3-(3-fluoro-2-hydroxy-5-nitrophenyl)-2,2-dimethylpropanoate;hydrochloride
CID 171254677
2-[(1S)-1-aminopropyl]-6-fluoro-4-nitrophenol
CID 131529653
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
2-[(1R)-1,2-diaminoethyl]-6-fluoro-4-nitrophenol
CID 66517594
ethyl (3S)-3-amino-2,2-difluoro-3-(3-fluoro-2-hydroxy-5-nitrophenyl)propanoate;hydrochloride
CID 171258022
2-[(1S)-1-amino-3-hydroxy-2,2-dimethylpropyl]-6-fluoro-4-nitrophenol
CID 171254705
(2S)-2-(2,3-difluoro-5-nitrophenyl)-2-hydroxyacetic acid
CID 125129452
2-[(1S)-1-aminobut-3-enyl]-6-fluoro-4-nitrophenol;hydrochloride
CID 171254684
methyl 2-(2-fluoro-5-hydroxyphenyl)-2-hydroxyacetate
CID 117289036
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate?
The IUPAC name of methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate (CID 117364125) is methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate.
What is the SMILES notation for methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate?
The canonical SMILES for methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate is COC(=O)C(O)c1cc([N+](=O)[O-])cc(F)c1O.
What is the InChIKey of methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate?
The InChIKey is CPPVLDMZIHXOND-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8FNO6/c1-17-9(14)8(13)5-2-4(11(15)16)3-6(10)7(5)12/h2-3,8,12-13H,1H3.
What are the key properties of methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate?
methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate has a molecular weight of 245.16 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-fluoro-2-hydroxy-5-nitrophenyl)-2-hydroxyacetate is sourced from PubChem (CID 117364125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).