3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one

C17H15BrN2O — CID 5053613

IUPAC3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
SMILESCc1cc2nc(Cc3ccccc3Br)c(=O)[nH]c2cc1C
InChIInChI=1S/C17H15BrN2O/c1-10-7-14-15(8-11(10)2)20-17(21)16(19-14)9-12-5-3-4-6-13(12)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXPMFVGZLUNZMLA-UHFFFAOYSA-N
MW343.22 g/mol
LogP3.89
Rot. Bonds2

About 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one

3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one (PubChem CID 5053613) has the molecular formula C17H15BrN2O and a molecular weight of 343.22 g/mol. Its IUPAC name is 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one.

Molecular Properties

Compound Name3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
PubChem CID5053613
Molecular FormulaC17H15BrN2O
Molecular Weight343.22 g/mol
Exact Mass342.04
IUPAC Name3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one
SMILESCc1cc2nc(Cc3ccccc3Br)c(=O)[nH]c2cc1C
InChIInChI=1S/C17H15BrN2O/c1-10-7-14-15(8-11(10)2)20-17(21)16(19-14)9-12-5-3-4-6-13(12)18/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeyXPMFVGZLUNZMLA-UHFFFAOYSA-N
XLogP3.89
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.22
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one?
The IUPAC name of 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one (CID 5053613) is 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one.
What is the SMILES notation for 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one?
The canonical SMILES for 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one is Cc1cc2nc(Cc3ccccc3Br)c(=O)[nH]c2cc1C.
What is the InChIKey of 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one?
The InChIKey is XPMFVGZLUNZMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrN2O/c1-10-7-14-15(8-11(10)2)20-17(21)16(19-14)9-12-5-3-4-6-13(12)18/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one?
3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one has a molecular weight of 343.22 g/mol, XLogP of 3.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromophenyl)methyl]-6,7-dimethyl-1H-quinoxalin-2-one is sourced from PubChem (CID 5053613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).