methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

C17H15FN2O3 — CID 58993071

IUPACmethyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(F)cc2)c(C(=O)OC)c(C(C)C)[nH]c1=O
InChIInChI=1S/C17H15FN2O3/c1-9(2)14-13(17(22)23-4)12(15(19-3)16(21)20-14)10-5-7-11(18)8-6-10/h5-9H,1-2,4H3,(H,20,21)
InChIKeyXLUPXYOSXZVAPW-UHFFFAOYSA-N
MW314.32 g/mol
LogP3.64
Rot. Bonds3

About methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate

methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (PubChem CID 58993071) has the molecular formula C17H15FN2O3 and a molecular weight of 314.32 g/mol. Its IUPAC name is methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
PubChem CID58993071
Molecular FormulaC17H15FN2O3
Molecular Weight314.32 g/mol
Exact Mass314.11
IUPAC Namemethyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate
SMILES[C-]#[N+]c1c(-c2ccc(F)cc2)c(C(=O)OC)c(C(C)C)[nH]c1=O
InChIInChI=1S/C17H15FN2O3/c1-9(2)14-13(17(22)23-4)12(15(19-3)16(21)20-14)10-5-7-11(18)8-6-10/h5-9H,1-2,4H3,(H,20,21)
InChIKeyXLUPXYOSXZVAPW-UHFFFAOYSA-N
XLogP3.64
TPSA63.52 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.32
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

dimethyl 3-(4-fluorophenyl)-5-methyl-1H-pyrrole-2,4-dicarboxylate
CID 130224514
methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-6-oxo-4-propan-2-ylpyrimidine-5-carboxylate
CID 14955472
methyl 1-(2,2-dimethoxyethyl)-2-(4-fluorophenyl)-4-methyl-6-oxopyrimidine-5-carboxylate
CID 14955471
methyl 6-(4-fluorophenyl)-2-oxo-1H-pyridine-3-carboxylate
CID 66489830
methyl 5-oxo-7-propan-2-yl-8H-imidazo[1,2-a]pyrimidine-6-carboxylate
CID 125425561
methyl 3-fluoro-2-(4-fluorophenyl)-6-hydroxy-4-methylbenzoate
CID 24786851
ethyl 4-bromo-5-(4-fluorophenyl)-2-propan-2-yl-1H-pyrrole-3-carboxylate
CID 134952432
methyl 6-(4-fluorophenyl)-8-propan-2-yl-1,2,3,5-tetrahydropyrido[2,3-e][1,4]oxazepine-7-carboxylate
CID 69310281
methyl 4-(4-fluorophenyl)-2-methylsulfonyl-6-propan-2-ylpyrimidine-5-carboxylate
CID 24865513
methyl 2-(4-fluorophenyl)-5-propan-2-yl-1-benzofuran-3-carboxylate
CID 150397518
methyl 2-amino-4-(4-fluorophenyl)-5-(pyrrolidin-1-ylmethyl)thiophene-3-carboxylate
CID 39079628
methyl 7-(4-fluorophenyl)-3-methyl-2-propan-2-ylbenzimidazole-5-carboxylate
CID 66690413

Frequently Asked Questions

What is the IUPAC name of methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The IUPAC name of methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate (CID 58993071) is methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate.
What is the SMILES notation for methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The canonical SMILES for methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is [C-]#[N+]c1c(-c2ccc(F)cc2)c(C(=O)OC)c(C(C)C)[nH]c1=O.
What is the InChIKey of methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
The InChIKey is XLUPXYOSXZVAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15FN2O3/c1-9(2)14-13(17(22)23-4)12(15(19-3)16(21)20-14)10-5-7-11(18)8-6-10/h5-9H,1-2,4H3,(H,20,21).
What are the key properties of methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate?
methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate has a molecular weight of 314.32 g/mol, XLogP of 3.64, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(4-fluorophenyl)-5-isocyano-6-oxo-2-propan-2-yl-1H-pyridine-3-carboxylate is sourced from PubChem (CID 58993071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).