4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile

C16H13BrN4O — CID 21250315

IUPAC4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile
SMILESCN1c2ccc(Br)cc2NC(=O)C1Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13BrN4O/c1-21-14-7-4-11(17)8-13(14)20-16(22)15(21)19-12-5-2-10(9-18)3-6-12/h2-8,15,19H,1H3,(H,20,22)
InChIKeySDDNTZHARNFWAZ-UHFFFAOYSA-N
MW357.21 g/mol
LogP3.15
Rot. Bonds2

About 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile

4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile (PubChem CID 21250315) has the molecular formula C16H13BrN4O and a molecular weight of 357.21 g/mol. Its IUPAC name is 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile.

Molecular Properties

Compound Name4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile
PubChem CID21250315
Molecular FormulaC16H13BrN4O
Molecular Weight357.21 g/mol
Exact Mass356.03
IUPAC Name4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile
SMILESCN1c2ccc(Br)cc2NC(=O)C1Nc1ccc(C#N)cc1
InChIInChI=1S/C16H13BrN4O/c1-21-14-7-4-11(17)8-13(14)20-16(22)15(21)19-12-5-2-10(9-18)3-6-12/h2-8,15,19H,1H3,(H,20,22)
InChIKeySDDNTZHARNFWAZ-UHFFFAOYSA-N
XLogP3.15
TPSA68.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.21
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile?
The IUPAC name of 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile (CID 21250315) is 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile.
What is the SMILES notation for 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile?
The canonical SMILES for 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile is CN1c2ccc(Br)cc2NC(=O)C1Nc1ccc(C#N)cc1.
What is the InChIKey of 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile?
The InChIKey is SDDNTZHARNFWAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrN4O/c1-21-14-7-4-11(17)8-13(14)20-16(22)15(21)19-12-5-2-10(9-18)3-6-12/h2-8,15,19H,1H3,(H,20,22).
What are the key properties of 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile?
4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile has a molecular weight of 357.21 g/mol, XLogP of 3.15, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(6-bromo-1-methyl-3-oxo-2,4-dihydroquinoxalin-2-yl)amino]benzonitrile is sourced from PubChem (CID 21250315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).