1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one

C15H16Br2N2O2 — CID 107741788

IUPAC1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one
SMILESCNCc1cc(Br)c(OCCn2ccccc2=O)c(Br)c1
InChIInChI=1S/C15H16Br2N2O2/c1-18-10-11-8-12(16)15(13(17)9-11)21-7-6-19-5-3-2-4-14(19)20/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyLQBFLBMNUPWGKA-UHFFFAOYSA-N
MW416.11 g/mol
LogP3.17
Rot. Bonds6

About 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one

1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one (PubChem CID 107741788) has the molecular formula C15H16Br2N2O2 and a molecular weight of 416.11 g/mol. Its IUPAC name is 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one.

Molecular Properties

Compound Name1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one
PubChem CID107741788
Molecular FormulaC15H16Br2N2O2
Molecular Weight416.11 g/mol
Exact Mass413.96
IUPAC Name1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one
SMILESCNCc1cc(Br)c(OCCn2ccccc2=O)c(Br)c1
InChIInChI=1S/C15H16Br2N2O2/c1-18-10-11-8-12(16)15(13(17)9-11)21-7-6-19-5-3-2-4-14(19)20/h2-5,8-9,18H,6-7,10H2,1H3
InChIKeyLQBFLBMNUPWGKA-UHFFFAOYSA-N
XLogP3.17
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.11
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one?
The IUPAC name of 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one (CID 107741788) is 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one.
What is the SMILES notation for 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one?
The canonical SMILES for 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one is CNCc1cc(Br)c(OCCn2ccccc2=O)c(Br)c1.
What is the InChIKey of 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one?
The InChIKey is LQBFLBMNUPWGKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O2/c1-18-10-11-8-12(16)15(13(17)9-11)21-7-6-19-5-3-2-4-14(19)20/h2-5,8-9,18H,6-7,10H2,1H3.
What are the key properties of 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one?
1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one has a molecular weight of 416.11 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2,6-dibromo-4-(methylaminomethyl)phenoxy]ethyl]pyridin-2-one is sourced from PubChem (CID 107741788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).