3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one

C16H14BrN3O — CID 23821378

IUPAC3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one
SMILESCNc1cc(Br)ccc1-c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C16H14BrN3O/c1-18-13-9-10(17)7-8-11(13)15-16(21)20(2)14-6-4-3-5-12(14)19-15/h3-9,18H,1-2H3
InChIKeyOGIJZIYFESDURU-UHFFFAOYSA-N
MW344.21 g/mol
LogP3.40
Rot. Bonds2

About 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one

3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one (PubChem CID 23821378) has the molecular formula C16H14BrN3O and a molecular weight of 344.21 g/mol. Its IUPAC name is 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one
PubChem CID23821378
Molecular FormulaC16H14BrN3O
Molecular Weight344.21 g/mol
Exact Mass343.03
IUPAC Name3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one
SMILESCNc1cc(Br)ccc1-c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C16H14BrN3O/c1-18-13-9-10(17)7-8-11(13)15-16(21)20(2)14-6-4-3-5-12(14)19-15/h3-9,18H,1-2H3
InChIKeyOGIJZIYFESDURU-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.21
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one (CID 23821378) is 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one is CNc1cc(Br)ccc1-c1nc2ccccc2n(C)c1=O.
What is the InChIKey of 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one?
The InChIKey is OGIJZIYFESDURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrN3O/c1-18-13-9-10(17)7-8-11(13)15-16(21)20(2)14-6-4-3-5-12(14)19-15/h3-9,18H,1-2H3.
What are the key properties of 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one?
3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one has a molecular weight of 344.21 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-2-(methylamino)phenyl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 23821378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).