3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile

C13H10BrFN4 — CID 61096439

IUPAC3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1C
InChIInChI=1S/C13H10BrFN4/c1-7-8(2)18-19-13(10(7)6-16)17-12-4-3-9(14)5-11(12)15/h3-5H,1-2H3,(H,17,19)
InChIKeyCJOWRJMVBYCHOV-UHFFFAOYSA-N
MW321.15 g/mol
LogP3.61
Rot. Bonds2

About 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile

3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile (PubChem CID 61096439) has the molecular formula C13H10BrFN4 and a molecular weight of 321.15 g/mol. Its IUPAC name is 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile.

Molecular Properties

Compound Name3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
PubChem CID61096439
Molecular FormulaC13H10BrFN4
Molecular Weight321.15 g/mol
Exact Mass320.01
IUPAC Name3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
SMILESCc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1C
InChIInChI=1S/C13H10BrFN4/c1-7-8(2)18-19-13(10(7)6-16)17-12-4-3-9(14)5-11(12)15/h3-5H,1-2H3,(H,17,19)
InChIKeyCJOWRJMVBYCHOV-UHFFFAOYSA-N
XLogP3.61
TPSA61.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.15
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-3-(2,4,5-trifluoroanilino)pyridazine-4-carbonitrile
CID 62815401
3-(2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097029
3-(4-fluoro-2-methylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61095850
3-(4-bromo-2-fluoroanilino)-5,6-diethylpyridazine-4-carbonitrile
CID 80508420
3-(2,3-difluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61097247
5,6-dimethyl-3-(2,3,5,6-tetrafluoroanilino)pyridazine-4-carbonitrile
CID 107644815
3-(4-bromo-3,5-dimethylanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 107574599
5,6-dimethyl-3-[(5-methyl-3-pyridinyl)amino]pyridazine-4-carbonitrile
CID 107585528
3-(3,5-dichloroanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 61096638
5,6-dimethyl-3-[4-(trifluoromethyl)anilino]pyridazine-4-carbonitrile
CID 61096636
2-bromo-5-[(4-cyano-5,6-dimethylpyridazin-3-yl)amino]benzoic acid
CID 115296144
3-(3-fluoro-5-methoxyanilino)-5,6-dimethylpyridazine-4-carbonitrile
CID 133361981

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The IUPAC name of 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile (CID 61096439) is 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile.
What is the SMILES notation for 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The canonical SMILES for 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile is Cc1nnc(Nc2ccc(Br)cc2F)c(C#N)c1C.
What is the InChIKey of 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile?
The InChIKey is CJOWRJMVBYCHOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrFN4/c1-7-8(2)18-19-13(10(7)6-16)17-12-4-3-9(14)5-11(12)15/h3-5H,1-2H3,(H,17,19).
What are the key properties of 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile?
3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile has a molecular weight of 321.15 g/mol, XLogP of 3.61, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-2-fluoroanilino)-5,6-dimethylpyridazine-4-carbonitrile is sourced from PubChem (CID 61096439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).