methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride

C15H14BrClNO4- — CID 53312731

IUPACmethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.[Cl-]
InChIInChI=1S/C15H14BrNO4.ClH/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10;/h2-5,8-9,18H,6-7H2,1H3;1H/p-1
InChIKeyVWBINDIEQKUENH-UHFFFAOYSA-M
MW387.64 g/mol
LogP-0.65
Rot. Bonds4

About methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride

methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride (PubChem CID 53312731) has the molecular formula C15H14BrClNO4- and a molecular weight of 387.64 g/mol. Its IUPAC name is methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride.

Molecular Properties

Compound Namemethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride
PubChem CID53312731
Molecular FormulaC15H14BrClNO4-
Molecular Weight387.64 g/mol
Exact Mass385.98
IUPAC Namemethyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride
SMILESCOC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.[Cl-]
InChIInChI=1S/C15H14BrNO4.ClH/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10;/h2-5,8-9,18H,6-7H2,1H3;1H/p-1
InChIKeyVWBINDIEQKUENH-UHFFFAOYSA-M
XLogP-0.65
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.64
LogP ≤ 5-0.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride?
The IUPAC name of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride (CID 53312731) is methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride.
What is the SMILES notation for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride?
The canonical SMILES for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride is COC(=O)c1cc(Br)c(=O)n(CCc2ccc(O)cc2)c1.[Cl-].
What is the InChIKey of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride?
The InChIKey is VWBINDIEQKUENH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H14BrNO4.ClH/c1-21-15(20)11-8-13(16)14(19)17(9-11)7-6-10-2-4-12(18)5-3-10;/h2-5,8-9,18H,6-7H2,1H3;1H/p-1.
What are the key properties of methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride?
methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride has a molecular weight of 387.64 g/mol, XLogP of -0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-[2-(4-hydroxyphenyl)ethyl]-6-oxopyridine-3-carboxylate chloride is sourced from PubChem (CID 53312731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).