methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate

C16H15FN2O5 — CID 167761634

IUPACmethyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2cc([N+](=O)[O-])cn(C)c2=O)c(F)c1
InChIInChI=1S/C16H15FN2O5/c1-9(16(21)24-3)10-4-5-12(14(17)6-10)13-7-11(19(22)23)8-18(2)15(13)20/h4-9H,1-3H3
InChIKeyKCZBOYLWDGRNSR-UHFFFAOYSA-N
MW334.30 g/mol
LogP2.38
Rot. Bonds4

About methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate

methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate (PubChem CID 167761634) has the molecular formula C16H15FN2O5 and a molecular weight of 334.30 g/mol. Its IUPAC name is methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate
PubChem CID167761634
Molecular FormulaC16H15FN2O5
Molecular Weight334.30 g/mol
Exact Mass334.10
IUPAC Namemethyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate
SMILESCOC(=O)C(C)c1ccc(-c2cc([N+](=O)[O-])cn(C)c2=O)c(F)c1
InChIInChI=1S/C16H15FN2O5/c1-9(16(21)24-3)10-4-5-12(14(17)6-10)13-7-11(19(22)23)8-18(2)15(13)20/h4-9H,1-3H3
InChIKeyKCZBOYLWDGRNSR-UHFFFAOYSA-N
XLogP2.38
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.30
LogP ≤ 52.38
H-Bond Donors ≤ 50
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 (2R)-2-(7-nitro-9H-fluoren-2-yl)propanoate
CID 129387495
methyl 2-(1-methyl-2-oxo-4-pyridinyl)propanoate
CID 131068707
methyl 2-(2-fluoro-5-nitrophenyl)propanoate
CID 151047481
methyl 2-(3-methoxy-4-nitrophenyl)propanoate
CID 119092971
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
methyl 2-[4-(4-acetyloxyphenyl)-3-fluorophenyl]propanoate
CID 18693708
methyl (2R)-2-[4-nitro-3-(trifluoromethyl)phenyl]propanoate
CID 124507305
methyl 2-(3-acetyl-4-nitrophenyl)propanoate
CID 57255171
N-[1-(4-fluorophenyl)ethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 18102046
methyl (2R)-2-(3-fluoro-4-methylsulfonylphenyl)propanoate
CID 124640418
(4-fluorophenyl) 1-methyl-5-nitro-2-oxopyridine-3-carboxylate
CID 68899411
dimethyl 2-(4-nitrophenyl)propanedioate
CID 2764303

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate?
The IUPAC name of methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate (CID 167761634) is methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate.
What is the SMILES notation for methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate?
The canonical SMILES for methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate is COC(=O)C(C)c1ccc(-c2cc([N+](=O)[O-])cn(C)c2=O)c(F)c1.
What is the InChIKey of methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate?
The InChIKey is KCZBOYLWDGRNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O5/c1-9(16(21)24-3)10-4-5-12(14(17)6-10)13-7-11(19(22)23)8-18(2)15(13)20/h4-9H,1-3H3.
What are the key properties of methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate?
methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate has a molecular weight of 334.30 g/mol, XLogP of 2.38, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-fluoro-4-(1-methyl-5-nitro-2-oxo-3-pyridinyl)phenyl]propanoate is sourced from PubChem (CID 167761634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).