4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile

C13H9ClF2N4O — CID 22235227

IUPAC4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
SMILESCN(C)c1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1Cl
InChIInChI=1S/C13H9ClF2N4O/c1-19(2)11-6-18-20(13(21)12(11)14)10-4-8(15)7(5-17)3-9(10)16/h3-4,6H,1-2H3
InChIKeyGOGXBFWSBPPBHG-UHFFFAOYSA-N
MW310.69 g/mol
LogP2.10
Rot. Bonds2

About 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile

4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile (PubChem CID 22235227) has the molecular formula C13H9ClF2N4O and a molecular weight of 310.69 g/mol. Its IUPAC name is 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile.

Molecular Properties

Compound Name4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
PubChem CID22235227
Molecular FormulaC13H9ClF2N4O
Molecular Weight310.69 g/mol
Exact Mass310.04
IUPAC Name4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile
SMILESCN(C)c1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1Cl
InChIInChI=1S/C13H9ClF2N4O/c1-19(2)11-6-18-20(13(21)12(11)14)10-4-8(15)7(5-17)3-9(10)16/h3-4,6H,1-2H3
InChIKeyGOGXBFWSBPPBHG-UHFFFAOYSA-N
XLogP2.10
TPSA61.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.69
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile?
The IUPAC name of 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile (CID 22235227) is 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile.
What is the SMILES notation for 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile?
The canonical SMILES for 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile is CN(C)c1cnn(-c2cc(F)c(C#N)cc2F)c(=O)c1Cl.
What is the InChIKey of 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile?
The InChIKey is GOGXBFWSBPPBHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClF2N4O/c1-19(2)11-6-18-20(13(21)12(11)14)10-4-8(15)7(5-17)3-9(10)16/h3-4,6H,1-2H3.
What are the key properties of 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile?
4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile has a molecular weight of 310.69 g/mol, XLogP of 2.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-chloro-4-(dimethylamino)-6-oxopyridazin-1-yl]-2,5-difluorobenzonitrile is sourced from PubChem (CID 22235227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).