3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile

C13H10IN3O3S — CID 114553464

IUPAC3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2ncc(I)cc2=O)c1
InChIInChI=1S/C13H10IN3O3S/c14-11-7-13(18)17(16-9-11)4-5-21(19,20)12-3-1-2-10(6-12)8-15/h1-3,6-7,9H,4-5H2
InChIKeyIBABTSCRTZUCJO-UHFFFAOYSA-N
MW415.21 g/mol
LogP1.19
Rot. Bonds4

About 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile

3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile (PubChem CID 114553464) has the molecular formula C13H10IN3O3S and a molecular weight of 415.21 g/mol. Its IUPAC name is 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile.

Molecular Properties

Compound Name3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
PubChem CID114553464
Molecular FormulaC13H10IN3O3S
Molecular Weight415.21 g/mol
Exact Mass414.95
IUPAC Name3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile
SMILESN#Cc1cccc(S(=O)(=O)CCn2ncc(I)cc2=O)c1
InChIInChI=1S/C13H10IN3O3S/c14-11-7-13(18)17(16-9-11)4-5-21(19,20)12-3-1-2-10(6-12)8-15/h1-3,6-7,9H,4-5H2
InChIKeyIBABTSCRTZUCJO-UHFFFAOYSA-N
XLogP1.19
TPSA92.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.21
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[2-(3,5-dibromopyrazol-1-yl)ethylsulfonyl]benzonitrile
CID 114692792
3-[2-(3-chloro-2-oxopyrazin-1-yl)ethylsulfonyl]benzonitrile
CID 114561547
3-[2-(3-bromo-2-oxo-1-pyridinyl)ethylsulfonyl]benzonitrile
CID 114761062
3-fluoro-4-[(4-iodo-6-oxopyridazin-1-yl)methyl]benzonitrile
CID 114553603
3-[2-[(2R,6S)-2,6-dimethylpiperidin-1-yl]ethylsulfonyl]benzonitrile
CID 103846901
3-[2-(2-pyrazol-1-ylethylamino)ethylsulfonyl]benzonitrile
CID 115563463
3-[2-(4-nitroimidazol-1-yl)ethylsulfonyl]benzonitrile
CID 84590118
3-[2-(2,2-difluoroethoxy)ethylsulfonyl]benzonitrile
CID 82004974
3-[2-[(6-bromo-3-pyridinyl)oxy]ethylsulfonyl]benzonitrile
CID 107396844
3-[2-(2-cyclopropylethoxy)ethylsulfonyl]benzonitrile
CID 106201607
3-[2-(4-methylphenyl)sulfanylethylsulfonyl]benzonitrile
CID 115563392
3-[2-(4-hydroxy-3-methylpiperidin-1-yl)ethylsulfonyl]benzonitrile
CID 114502321

Frequently Asked Questions

What is the IUPAC name of 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile?
The IUPAC name of 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile (CID 114553464) is 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile.
What is the SMILES notation for 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile?
The canonical SMILES for 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile is N#Cc1cccc(S(=O)(=O)CCn2ncc(I)cc2=O)c1.
What is the InChIKey of 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile?
The InChIKey is IBABTSCRTZUCJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10IN3O3S/c14-11-7-13(18)17(16-9-11)4-5-21(19,20)12-3-1-2-10(6-12)8-15/h1-3,6-7,9H,4-5H2.
What are the key properties of 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile?
3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile has a molecular weight of 415.21 g/mol, XLogP of 1.19, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(4-iodo-6-oxopyridazin-1-yl)ethylsulfonyl]benzonitrile is sourced from PubChem (CID 114553464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).