methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate

C10H10FNO5 — CID 54067336

IUPACmethyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO5/c1-6(10(13)16-2)17-9-5-7(11)3-4-8(9)12(14)15/h3-6H,1-2H3/t6-/m0/s1
InChIKeyMDXWVOWAPLQQHO-LURJTMIESA-N
MW243.19 g/mol
LogP1.67
Rot. Bonds4

About methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate

methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate (PubChem CID 54067336) has the molecular formula C10H10FNO5 and a molecular weight of 243.19 g/mol. Its IUPAC name is methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate
PubChem CID54067336
Molecular FormulaC10H10FNO5
Molecular Weight243.19 g/mol
Exact Mass243.05
IUPAC Namemethyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate
SMILESCOC(=O)[C@H](C)Oc1cc(F)ccc1[N+](=O)[O-]
InChIInChI=1S/C10H10FNO5/c1-6(10(13)16-2)17-9-5-7(11)3-4-8(9)12(14)15/h3-6H,1-2H3/t6-/m0/s1
InChIKeyMDXWVOWAPLQQHO-LURJTMIESA-N
XLogP1.67
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.19
LogP ≤ 51.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate?
The IUPAC name of methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate (CID 54067336) is methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate.
What is the SMILES notation for methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate?
The canonical SMILES for methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate is COC(=O)[C@H](C)Oc1cc(F)ccc1[N+](=O)[O-].
What is the InChIKey of methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate?
The InChIKey is MDXWVOWAPLQQHO-LURJTMIESA-N. The full InChI is InChI=1S/C10H10FNO5/c1-6(10(13)16-2)17-9-5-7(11)3-4-8(9)12(14)15/h3-6H,1-2H3/t6-/m0/s1.
What are the key properties of methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate?
methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate has a molecular weight of 243.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(5-fluoro-2-nitrophenoxy)propanoate is sourced from PubChem (CID 54067336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).