2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile

C13H9BrFN3O — CID 178166960

IUPAC2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2cccc(Br)c2F)nn1
InChIInChI=1S/C13H9BrFN3O/c1-19-12-6-5-11(17-18-12)9(7-16)8-3-2-4-10(14)13(8)15/h2-6,9H,1H3
InChIKeyAMQJVVXPRAZKJQ-UHFFFAOYSA-N
MW322.14 g/mol
LogP3.04
Rot. Bonds3

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

2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile (PubChem CID 178166960) has the molecular formula C13H9BrFN3O and a molecular weight of 322.14 g/mol. Its IUPAC name is 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
PubChem CID178166960
Molecular FormulaC13H9BrFN3O
Molecular Weight322.14 g/mol
Exact Mass320.99
IUPAC Name2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile
SMILESCOc1ccc(C(C#N)c2cccc(Br)c2F)nn1
InChIInChI=1S/C13H9BrFN3O/c1-19-12-6-5-11(17-18-12)9(7-16)8-3-2-4-10(14)13(8)15/h2-6,9H,1H3
InChIKeyAMQJVVXPRAZKJQ-UHFFFAOYSA-N
XLogP3.04
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.14
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-Bromo-phenyl)-3-methoxy-pyridazine
CID 11694609
3-[(2-Bromophenyl)methoxy]-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine
CID 76327392
3-[(3-Bromophenyl)methoxy]-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine
CID 76323835
3-[(4-Bromophenyl)methoxy]-6-methyl-4-[3-(trifluoromethyl)phenyl]pyridazine
CID 76334652
3-[(4-Fluorophenyl)methyl]-6-methoxypyridazine
CID 45276200
4-(6-Methoxypyridazin-3-yl)benzonitrile
CID 16743326
3-Methoxy-6-phenylpyridazine
CID 11084567
3-[4-(Trifluoromethyl)phenyl]-6-methoxypyridazine
CID 16743327
3-(4-Fluorophenyl)-6-methoxypyridazine
CID 16743682
3-Bromo-2-(3-fluoro-phenyl)-6-methoxy-pyrazolo[1,5-b]pyridazine
CID 22562344
3-(2-Bromo-6-tert-butylphenoxy)-6-fluoropyridazine
CID 22940180
(3-Bromo-4-fluorophenyl)-(6-difluoromethoxypyridazin-3-yl)acetonitrile
CID 117696636

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The IUPAC name of 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile (CID 178166960) is 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile.
What is the SMILES notation for 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The canonical SMILES for 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile is COc1ccc(C(C#N)c2cccc(Br)c2F)nn1.
What is the InChIKey of 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
The InChIKey is AMQJVVXPRAZKJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFN3O/c1-19-12-6-5-11(17-18-12)9(7-16)8-3-2-4-10(14)13(8)15/h2-6,9H,1H3.
What are the key properties of 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile?
2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile has a molecular weight of 322.14 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-2-fluorophenyl)-2-(6-methoxypyridazin-3-yl)acetonitrile is sourced from PubChem (CID 178166960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).