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

C16H13N3O — CID 107926990

IUPAC5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
SMILESCc1ccc(N2CC(=O)Nc3ccccc32)c(C#N)c1
InChIInChI=1S/C16H13N3O/c1-11-6-7-14(12(8-11)9-17)19-10-16(20)18-13-4-2-3-5-15(13)19/h2-8H,10H2,1H3,(H,18,20)
InChIKeyBRKYEBQJNXSWIX-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.96
Rot. Bonds1

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

5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile (PubChem CID 107926990) has the molecular formula C16H13N3O and a molecular weight of 263.30 g/mol. Its IUPAC name is 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile.

Molecular Properties

Compound Name5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
PubChem CID107926990
Molecular FormulaC16H13N3O
Molecular Weight263.30 g/mol
Exact Mass263.11
IUPAC Name5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
SMILESCc1ccc(N2CC(=O)Nc3ccccc32)c(C#N)c1
InChIInChI=1S/C16H13N3O/c1-11-6-7-14(12(8-11)9-17)19-10-16(20)18-13-4-2-3-5-15(13)19/h2-8H,10H2,1H3,(H,18,20)
InChIKeyBRKYEBQJNXSWIX-UHFFFAOYSA-N
XLogP2.96
TPSA56.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 114890428
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 28822343
2,3-difluoro-4-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 107933307
4-bromo-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile
CID 114901390
5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzenecarbothioamide
CID 107928491
2-(3-oxo-2,4-dihydroquinoxalin-1-yl)pyridine-4-carbonitrile
CID 28822354
4-(4,6-dimethylpyrimidin-2-yl)-1,3-dihydroquinoxalin-2-one
CID 15894106
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
4-[2-bromo-4-(1-hydroxyethyl)phenyl]-1,3-dihydroquinoxalin-2-one
CID 62909025
4-(2-acetyl-5-bromophenyl)-1,3-dihydroquinoxalin-2-one
CID 82953630
4-[4-(aminomethyl)-2-bromophenyl]-1,3-dihydroquinoxalin-2-one
CID 82794081

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The IUPAC name of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile (CID 107926990) is 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile.
What is the SMILES notation for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The canonical SMILES for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile is Cc1ccc(N2CC(=O)Nc3ccccc32)c(C#N)c1.
What is the InChIKey of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
The InChIKey is BRKYEBQJNXSWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O/c1-11-6-7-14(12(8-11)9-17)19-10-16(20)18-13-4-2-3-5-15(13)19/h2-8H,10H2,1H3,(H,18,20).
What are the key properties of 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile?
5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile has a molecular weight of 263.30 g/mol, XLogP of 2.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-(3-oxo-2,4-dihydroquinoxalin-1-yl)benzonitrile is sourced from PubChem (CID 107926990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).