2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile

C15H13BrN2O2 — CID 160578621

IUPAC2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
SMILESCc1cc(OCC#N)ccc1-c1ccc(Br)c(=O)n1C
InChIInChI=1S/C15H13BrN2O2/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2/h3-6,9H,8H2,1-2H3
InChIKeyVQNSKQDUEWITAM-UHFFFAOYSA-N
MW333.19 g/mol
LogP3.03
Rot. Bonds3

About 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile

2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile (PubChem CID 160578621) has the molecular formula C15H13BrN2O2 and a molecular weight of 333.19 g/mol. Its IUPAC name is 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile.

Molecular Properties

Compound Name2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
PubChem CID160578621
Molecular FormulaC15H13BrN2O2
Molecular Weight333.19 g/mol
Exact Mass332.02
IUPAC Name2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile
SMILESCc1cc(OCC#N)ccc1-c1ccc(Br)c(=O)n1C
InChIInChI=1S/C15H13BrN2O2/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2/h3-6,9H,8H2,1-2H3
InChIKeyVQNSKQDUEWITAM-UHFFFAOYSA-N
XLogP3.03
TPSA55.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.19
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The IUPAC name of 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile (CID 160578621) is 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile.
What is the SMILES notation for 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The canonical SMILES for 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile is Cc1cc(OCC#N)ccc1-c1ccc(Br)c(=O)n1C.
What is the InChIKey of 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
The InChIKey is VQNSKQDUEWITAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrN2O2/c1-10-9-11(20-8-7-17)3-4-12(10)14-6-5-13(16)15(19)18(14)2/h3-6,9H,8H2,1-2H3.
What are the key properties of 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile?
2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile has a molecular weight of 333.19 g/mol, XLogP of 3.03, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-bromo-1-methyl-6-oxo-2-pyridinyl)-3-methylphenoxy]acetonitrile is sourced from PubChem (CID 160578621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).