2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile

C11H10BrN3O — CID 117031070

IUPAC2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile
SMILESCN1C(=O)CN(CC#N)c2ccc(Br)cc21
InChIInChI=1S/C11H10BrN3O/c1-14-10-6-8(12)2-3-9(10)15(5-4-13)7-11(14)16/h2-3,6H,5,7H2,1H3
InChIKeyVEHDBGMOGOBATN-UHFFFAOYSA-N
MW280.12 g/mol
LogP1.76
Rot. Bonds1

About 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile

2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile (PubChem CID 117031070) has the molecular formula C11H10BrN3O and a molecular weight of 280.12 g/mol. Its IUPAC name is 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile
PubChem CID117031070
Molecular FormulaC11H10BrN3O
Molecular Weight280.12 g/mol
Exact Mass279.00
IUPAC Name2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile
SMILESCN1C(=O)CN(CC#N)c2ccc(Br)cc21
InChIInChI=1S/C11H10BrN3O/c1-14-10-6-8(12)2-3-9(10)15(5-4-13)7-11(14)16/h2-3,6H,5,7H2,1H3
InChIKeyVEHDBGMOGOBATN-UHFFFAOYSA-N
XLogP1.76
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.12
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile?
The IUPAC name of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile (CID 117031070) is 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile.
What is the SMILES notation for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile?
The canonical SMILES for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile is CN1C(=O)CN(CC#N)c2ccc(Br)cc21.
What is the InChIKey of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile?
The InChIKey is VEHDBGMOGOBATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrN3O/c1-14-10-6-8(12)2-3-9(10)15(5-4-13)7-11(14)16/h2-3,6H,5,7H2,1H3.
What are the key properties of 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile?
2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile has a molecular weight of 280.12 g/mol, XLogP of 1.76, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-bromo-4-methyl-3-oxo-2H-quinoxalin-1-yl)acetonitrile is sourced from PubChem (CID 117031070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).