1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile

C14H10FN3O4 — CID 97227082

IUPAC1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(C[C@H](O)c2cccc(F)c2)c1=O
InChIInChI=1S/C14H10FN3O4/c15-11-3-1-2-9(4-11)13(19)8-17-7-12(18(21)22)5-10(6-16)14(17)20/h1-5,7,13,19H,8H2/t13-/m0/s1
InChIKeyWDKCEDXPAFEWCC-ZDUSSCGKSA-N
MW303.25 g/mol
LogP1.50
Rot. Bonds4

About 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile

1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile (PubChem CID 97227082) has the molecular formula C14H10FN3O4 and a molecular weight of 303.25 g/mol. Its IUPAC name is 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile.

Molecular Properties

Compound Name1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile
PubChem CID97227082
Molecular FormulaC14H10FN3O4
Molecular Weight303.25 g/mol
Exact Mass303.07
IUPAC Name1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile
SMILESN#Cc1cc([N+](=O)[O-])cn(C[C@H](O)c2cccc(F)c2)c1=O
InChIInChI=1S/C14H10FN3O4/c15-11-3-1-2-9(4-11)13(19)8-17-7-12(18(21)22)5-10(6-16)14(17)20/h1-5,7,13,19H,8H2/t13-/m0/s1
InChIKeyWDKCEDXPAFEWCC-ZDUSSCGKSA-N
XLogP1.50
TPSA109.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.25
LogP ≤ 51.50
H-Bond Donors ≤ 51
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

2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-3-methyl-1-phenylbutyl]acetamide
CID 8632535
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-methyl-N-[(1R)-1-phenylethyl]acetamide
CID 8632494
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2S)-2-phenylpropyl]acetamide
CID 8632452
1-[2-(5-chlorothiophen-2-yl)-2-oxoethyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632273
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-[4-(2-methylpropyl)phenyl]ethyl]acetamide
CID 8632487
1-[[(1S)-2,2-dichlorocyclopropyl]methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 26263651
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(2R)-pentan-2-yl]acetamide
CID 8632311
1-[(3-fluoro-4-methoxyphenyl)methyl]-5-nitro-2-oxopyridine-3-carbonitrile
CID 8632369
2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)-N-[(1S)-1-(3,4-dichlorophenyl)ethyl]acetamide
CID 8632461
2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 95567499
N-(2-chlorophenyl)-2-(3-cyano-5-nitro-2-oxo-1-pyridinyl)acetamide
CID 8632179
1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 94386546

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The IUPAC name of 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile (CID 97227082) is 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile.
What is the SMILES notation for 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The canonical SMILES for 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile is N#Cc1cc([N+](=O)[O-])cn(C[C@H](O)c2cccc(F)c2)c1=O.
What is the InChIKey of 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
The InChIKey is WDKCEDXPAFEWCC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H10FN3O4/c15-11-3-1-2-9(4-11)13(19)8-17-7-12(18(21)22)5-10(6-16)14(17)20/h1-5,7,13,19H,8H2/t13-/m0/s1.
What are the key properties of 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile?
1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile has a molecular weight of 303.25 g/mol, XLogP of 1.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]-5-nitro-2-oxopyridine-3-carbonitrile is sourced from PubChem (CID 97227082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).