methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate

C16H15BrFNO3 — CID 58360839

IUPACmethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(17)8-13(10)18/h4-6,8H,7H2,1-3H3
InChIKeySVRSXTUVGBCIGD-UHFFFAOYSA-N
MW368.20 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate

methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate (PubChem CID 58360839) has the molecular formula C16H15BrFNO3 and a molecular weight of 368.20 g/mol. Its IUPAC name is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
PubChem CID58360839
Molecular FormulaC16H15BrFNO3
Molecular Weight368.20 g/mol
Exact Mass367.02
IUPAC Namemethyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(Br)cc1F
InChIInChI=1S/C16H15BrFNO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(17)8-13(10)18/h4-6,8H,7H2,1-3H3
InChIKeySVRSXTUVGBCIGD-UHFFFAOYSA-N
XLogP2.97
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.20
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate (CID 58360839) is methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate is COC(=O)c1cc(C)c(=O)n(C)c1Cc1ccc(Br)cc1F.
What is the InChIKey of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
The InChIKey is SVRSXTUVGBCIGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrFNO3/c1-9-6-12(16(21)22-3)14(19(2)15(9)20)7-10-4-5-11(17)8-13(10)18/h4-6,8H,7H2,1-3H3.
What are the key properties of methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate?
methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate has a molecular weight of 368.20 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-2-fluorophenyl)methyl]-1,5-dimethyl-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 58360839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).