2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile

C12H9BrN4 — CID 116971899

IUPAC2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile
SMILESN#CCNc1ccc(-c2ccccc2Br)nn1
InChIInChI=1S/C12H9BrN4/c13-10-4-2-1-3-9(10)11-5-6-12(17-16-11)15-8-7-14/h1-6H,8H2,(H,15,17)
InChIKeyFZNLJYNKWCGPOT-UHFFFAOYSA-N
MW289.14 g/mol
LogP2.84
Rot. Bonds3

About 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile

2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile (PubChem CID 116971899) has the molecular formula C12H9BrN4 and a molecular weight of 289.14 g/mol. Its IUPAC name is 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile
PubChem CID116971899
Molecular FormulaC12H9BrN4
Molecular Weight289.14 g/mol
Exact Mass288.00
IUPAC Name2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile
SMILESN#CCNc1ccc(-c2ccccc2Br)nn1
InChIInChI=1S/C12H9BrN4/c13-10-4-2-1-3-9(10)11-5-6-12(17-16-11)15-8-7-14/h1-6H,8H2,(H,15,17)
InChIKeyFZNLJYNKWCGPOT-UHFFFAOYSA-N
XLogP2.84
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.14
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile (CID 116971899) is 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile is N#CCNc1ccc(-c2ccccc2Br)nn1.
What is the InChIKey of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile?
The InChIKey is FZNLJYNKWCGPOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN4/c13-10-4-2-1-3-9(10)11-5-6-12(17-16-11)15-8-7-14/h1-6H,8H2,(H,15,17).
What are the key properties of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile?
2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile has a molecular weight of 289.14 g/mol, XLogP of 2.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]acetonitrile is sourced from PubChem (CID 116971899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).