2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile

C13H8BrClFN3O — CID 155673910

IUPAC2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2cc(Br)c(F)cc2Cl)nn1
InChIInChI=1S/C13H8BrClFN3O/c1-20-13-3-2-12(18-19-13)8(6-17)7-4-9(14)11(16)5-10(7)15/h2-5,8H,1H3
InChIKeyDMUFPPCYRJPNMO-UHFFFAOYSA-N
MW356.58 g/mol
LogP3.70
Rot. Bonds3

About 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile

2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile (PubChem CID 155673910) has the molecular formula C13H8BrClFN3O and a molecular weight of 356.58 g/mol. Its IUPAC name is 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
PubChem CID155673910
Molecular FormulaC13H8BrClFN3O
Molecular Weight356.58 g/mol
Exact Mass354.95
IUPAC Name2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2cc(Br)c(F)cc2Cl)nn1
InChIInChI=1S/C13H8BrClFN3O/c1-20-13-3-2-12(18-19-13)8(6-17)7-4-9(14)11(16)5-10(7)15/h2-5,8H,1H3
InChIKeyDMUFPPCYRJPNMO-UHFFFAOYSA-N
XLogP3.70
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.58
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile (CID 155673910) is 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile is COc1ccc(C(C#N)c2cc(Br)c(F)cc2Cl)nn1.
What is the InChIKey of 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The InChIKey is DMUFPPCYRJPNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8BrClFN3O/c1-20-13-3-2-12(18-19-13)8(6-17)7-4-9(14)11(16)5-10(7)15/h2-5,8H,1H3.
What are the key properties of 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile has a molecular weight of 356.58 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-chloro-4-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile is sourced from PubChem (CID 155673910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).