3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one

C15H12BrN3O — CID 911451

IUPAC3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIInChI=1S/C15H12BrN3O/c1-19-13-5-3-2-4-12(13)18-14(15(19)20)10-8-9(16)6-7-11(10)17/h2-8H,17H2,1H3
InChIKeyJBCYGVPTPDCNBG-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.95
Rot. Bonds1

About 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one

3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one (PubChem CID 911451) has the molecular formula C15H12BrN3O and a molecular weight of 330.19 g/mol. Its IUPAC name is 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one
PubChem CID911451
Molecular FormulaC15H12BrN3O
Molecular Weight330.19 g/mol
Exact Mass329.02
IUPAC Name3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one
SMILESCn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21
InChIInChI=1S/C15H12BrN3O/c1-19-13-5-3-2-4-12(13)18-14(15(19)20)10-8-9(16)6-7-11(10)17/h2-8H,17H2,1H3
InChIKeyJBCYGVPTPDCNBG-UHFFFAOYSA-N
XLogP2.95
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one?
The IUPAC name of 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one (CID 911451) is 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one?
The canonical SMILES for 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one is Cn1c(=O)c(-c2cc(Br)ccc2N)nc2ccccc21.
What is the InChIKey of 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one?
The InChIKey is JBCYGVPTPDCNBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrN3O/c1-19-13-5-3-2-4-12(13)18-14(15(19)20)10-8-9(16)6-7-11(10)17/h2-8H,17H2,1H3.
What are the key properties of 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one?
3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one has a molecular weight of 330.19 g/mol, XLogP of 2.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-amino-5-bromophenyl)-1-methylquinoxalin-2-one is sourced from PubChem (CID 911451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).