2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile

C13H10BrN3 — CID 116833214

IUPAC2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile
SMILESCc1ccc(Br)cc1C(C#N)c1cccnn1
InChIInChI=1S/C13H10BrN3/c1-9-4-5-10(14)7-11(9)12(8-15)13-3-2-6-16-17-13/h2-7,12H,1H3
InChIKeyYOTYGAFSPMMFHX-UHFFFAOYSA-N
MW288.15 g/mol
LogP3.20
Rot. Bonds2

About 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile

2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile (PubChem CID 116833214) has the molecular formula C13H10BrN3 and a molecular weight of 288.15 g/mol. Its IUPAC name is 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile
PubChem CID116833214
Molecular FormulaC13H10BrN3
Molecular Weight288.15 g/mol
Exact Mass287.01
IUPAC Name2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile
SMILESCc1ccc(Br)cc1C(C#N)c1cccnn1
InChIInChI=1S/C13H10BrN3/c1-9-4-5-10(14)7-11(9)12(8-15)13-3-2-6-16-17-13/h2-7,12H,1H3
InChIKeyYOTYGAFSPMMFHX-UHFFFAOYSA-N
XLogP3.20
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.15
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile?
The IUPAC name of 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile (CID 116833214) is 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile.
What is the SMILES notation for 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile?
The canonical SMILES for 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile is Cc1ccc(Br)cc1C(C#N)c1cccnn1.
What is the InChIKey of 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile?
The InChIKey is YOTYGAFSPMMFHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrN3/c1-9-4-5-10(14)7-11(9)12(8-15)13-3-2-6-16-17-13/h2-7,12H,1H3.
What are the key properties of 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile?
2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile has a molecular weight of 288.15 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-methylphenyl)-2-pyridazin-3-ylacetonitrile is sourced from PubChem (CID 116833214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).