2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile

C11H9BrN4S — CID 116973883

IUPAC2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C11H9BrN4S/c1-16(7-6-13)11-5-2-8(14-15-11)9-3-4-10(12)17-9/h2-5H,7H2,1H3
InChIKeyMGHMHVRKGGQLQB-UHFFFAOYSA-N
MW309.19 g/mol
LogP2.93
Rot. Bonds3

About 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile

2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile (PubChem CID 116973883) has the molecular formula C11H9BrN4S and a molecular weight of 309.19 g/mol. Its IUPAC name is 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile.

Molecular Properties

Compound Name2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile
PubChem CID116973883
Molecular FormulaC11H9BrN4S
Molecular Weight309.19 g/mol
Exact Mass307.97
IUPAC Name2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile
SMILESCN(CC#N)c1ccc(-c2ccc(Br)s2)nn1
InChIInChI=1S/C11H9BrN4S/c1-16(7-6-13)11-5-2-8(14-15-11)9-3-4-10(12)17-9/h2-5H,7H2,1H3
InChIKeyMGHMHVRKGGQLQB-UHFFFAOYSA-N
XLogP2.93
TPSA52.81 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.19
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile?
The IUPAC name of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile (CID 116973883) is 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile.
What is the SMILES notation for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile?
The canonical SMILES for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile is CN(CC#N)c1ccc(-c2ccc(Br)s2)nn1.
What is the InChIKey of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile?
The InChIKey is MGHMHVRKGGQLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN4S/c1-16(7-6-13)11-5-2-8(14-15-11)9-3-4-10(12)17-9/h2-5H,7H2,1H3.
What are the key properties of 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile?
2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile has a molecular weight of 309.19 g/mol, XLogP of 2.93, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-bromothiophen-2-yl)pyridazin-3-yl]-methylamino]acetonitrile is sourced from PubChem (CID 116973883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).