methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate

C15H11FN2O3 — CID 17468293

IUPACmethyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H11FN2O3/c1-21-15(20)12-4-5-14(19)18(9-12)8-11-3-2-10(7-17)6-13(11)16/h2-6,9H,8H2,1H3
InChIKeyPVMJGKHNZKDPIA-UHFFFAOYSA-N
MW286.26 g/mol
LogP1.69
Rot. Bonds3

About methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate

methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate (PubChem CID 17468293) has the molecular formula C15H11FN2O3 and a molecular weight of 286.26 g/mol. Its IUPAC name is methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
PubChem CID17468293
Molecular FormulaC15H11FN2O3
Molecular Weight286.26 g/mol
Exact Mass286.08
IUPAC Namemethyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1
InChIInChI=1S/C15H11FN2O3/c1-21-15(20)12-4-5-14(19)18(9-12)8-11-3-2-10(7-17)6-13(11)16/h2-6,9H,8H2,1H3
InChIKeyPVMJGKHNZKDPIA-UHFFFAOYSA-N
XLogP1.69
TPSA72.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.26
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate (CID 17468293) is methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate is COC(=O)c1ccc(=O)n(Cc2ccc(C#N)cc2F)c1.
What is the InChIKey of methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
The InChIKey is PVMJGKHNZKDPIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11FN2O3/c1-21-15(20)12-4-5-14(19)18(9-12)8-11-3-2-10(7-17)6-13(11)16/h2-6,9H,8H2,1H3.
What are the key properties of methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate?
methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate has a molecular weight of 286.26 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-cyano-2-fluorophenyl)methyl]-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 17468293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).