methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate

C14H12BrNO4 — CID 67104927

IUPACmethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(Br)cc2)c(=O)cc1O
InChIInChI=1S/C14H12BrNO4/c1-20-14(19)11-8-16(13(18)6-12(11)17)7-9-2-4-10(15)5-3-9/h2-6,8,17H,7H2,1H3
InChIKeyJJTAFTXEEALNPF-UHFFFAOYSA-N
MW338.16 g/mol
LogP2.15
Rot. Bonds3

About methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate

methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate (PubChem CID 67104927) has the molecular formula C14H12BrNO4 and a molecular weight of 338.16 g/mol. Its IUPAC name is methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
PubChem CID67104927
Molecular FormulaC14H12BrNO4
Molecular Weight338.16 g/mol
Exact Mass336.99
IUPAC Namemethyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate
SMILESCOC(=O)c1cn(Cc2ccc(Br)cc2)c(=O)cc1O
InChIInChI=1S/C14H12BrNO4/c1-20-14(19)11-8-16(13(18)6-12(11)17)7-9-2-4-10(15)5-3-9/h2-6,8,17H,7H2,1H3
InChIKeyJJTAFTXEEALNPF-UHFFFAOYSA-N
XLogP2.15
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.16
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate?
The IUPAC name of methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate (CID 67104927) is methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate.
What is the SMILES notation for methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate?
The canonical SMILES for methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate is COC(=O)c1cn(Cc2ccc(Br)cc2)c(=O)cc1O.
What is the InChIKey of methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate?
The InChIKey is JJTAFTXEEALNPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO4/c1-20-14(19)11-8-16(13(18)6-12(11)17)7-9-2-4-10(15)5-3-9/h2-6,8,17H,7H2,1H3.
What are the key properties of methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate?
methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate has a molecular weight of 338.16 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[(4-bromophenyl)methyl]-4-hydroxy-6-oxopyridine-3-carboxylate is sourced from PubChem (CID 67104927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).