5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile

C15H10BrN3O — CID 114890428

IUPAC5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC(=O)Nc2ccccc21
InChIInChI=1S/C15H10BrN3O/c16-11-5-6-13(10(7-11)8-17)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,9H2,(H,18,20)
InChIKeyAVQQFUOADRPOJF-UHFFFAOYSA-N
MW328.17 g/mol
LogP3.41
Rot. Bonds1

About 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile

5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile (PubChem CID 114890428) has the molecular formula C15H10BrN3O and a molecular weight of 328.17 g/mol. Its IUPAC name is 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
PubChem CID114890428
Molecular FormulaC15H10BrN3O
Molecular Weight328.17 g/mol
Exact Mass327.00
IUPAC Name5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
SMILESN#Cc1cc(Br)ccc1N1CC(=O)Nc2ccccc21
InChIInChI=1S/C15H10BrN3O/c16-11-5-6-13(10(7-11)8-17)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,9H2,(H,18,20)
InChIKeyAVQQFUOADRPOJF-UHFFFAOYSA-N
XLogP3.41
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.17
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 114901390
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 28822343
5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 107926990
2,3-difluoro-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 107933307
4-(4-bromophenyl)-1,3-dihydroquinoxalin-2-one
CID 117006597
4-(2-acetyl-5-bromophenyl)-1,3-dihydroquinoxalin-2-one
CID 82953630
7-bromo-4-phenyl-1,3-dihydroquinoxalin-2-one
CID 79290826
4-[5-bromo-2-(1-hydroxyethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 82957257
4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
CID 82794081
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-4-carbonitrile
CID 28822354
4-(2-amino-4-chlorophenyl)-1,3-dihydroquinoxalin-2-one
CID 28822158
6-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-3-carbonitrile
CID 28822352

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The IUPAC name of 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile (CID 114890428) is 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile.
What is the SMILES notation for 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The canonical SMILES for 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile is N#Cc1cc(Br)ccc1N1CC(=O)Nc2ccccc21.
What is the InChIKey of 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The InChIKey is AVQQFUOADRPOJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrN3O/c16-11-5-6-13(10(7-11)8-17)19-9-15(20)18-12-3-1-2-4-14(12)19/h1-7H,9H2,(H,18,20).
What are the key properties of 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile has a molecular weight of 328.17 g/mol, XLogP of 3.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile is sourced from PubChem (CID 114890428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).