4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one

C33H25Cl2I3N6O3 — CID 161039142

IUPAC4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one
SMILESCc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1.Cc1cccc(-n2ncc(I)c(I)c2=O)c1.Cc1cccc(-n2ncc(I)cc2=O)c1
InChIInChI=1S/C11H8Cl2N2O.C11H8I2N2O.C11H9IN2O/c2*1-7-3-2-4-8(5-7)15-11(16)10(13)9(12)6-14-15;1-8-3-2-4-10(5-8)14-11(15)6-9(12)7-13-14/h2*2-6H,1H3;2-7H,1H3
InChIKeyUAQPTFCAEGJGQS-UHFFFAOYSA-N
MW1005.22 g/mol
LogP7.74
Rot. Bonds3

About 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one

4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one (PubChem CID 161039142) has the molecular formula C33H25Cl2I3N6O3 and a molecular weight of 1005.22 g/mol. Its IUPAC name is 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one
PubChem CID161039142
Molecular FormulaC33H25Cl2I3N6O3
Molecular Weight1005.22 g/mol
Exact Mass1003.85
IUPAC Name4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one
SMILESCc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1.Cc1cccc(-n2ncc(I)c(I)c2=O)c1.Cc1cccc(-n2ncc(I)cc2=O)c1
InChIInChI=1S/C11H8Cl2N2O.C11H8I2N2O.C11H9IN2O/c2*1-7-3-2-4-8(5-7)15-11(16)10(13)9(12)6-14-15;1-8-3-2-4-10(5-8)14-11(15)6-9(12)7-13-14/h2*2-6H,1H3;2-7H,1H3
InChIKeyUAQPTFCAEGJGQS-UHFFFAOYSA-N
XLogP7.74
TPSA104.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001005.22
LogP ≤ 57.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one with MolForge

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Related Compounds

5-iodo-2-(3-methylphenyl)pyridazin-3-one
CID 24997710
4-chloro-5-methyl-2-(3-methylphenyl)pyridazin-3-one
CID 126527319
4-chloro-5-(diethylamino)-2-(3-methylphenyl)pyridazin-3-one
CID 24997707
4,5-dichloro-2-pyridin-3-ylpyridazin-3-one
CID 130501966
5-iodo-2-pyridin-4-ylpyridazin-3-one
CID 177208017
4-chloro-5-(N-ethyl-3-methylanilino)-2-phenylpyridazin-3-one
CID 50876167
1-[5-methyl-1-(3-methylphenyl)pyrazol-4-yl]ethanamine
CID 43209034
4,5-dichloro-2-[3-chloro-4-(2-methyl-1,1-dioxo-1,4-thiazinan-4-yl)phenyl]pyridazin-3-one
CID 133474480
4,5-dichloro-2-[3-chloro-4-(1-methylsulfanylpropan-2-ylamino)phenyl]pyridazin-3-one
CID 133311873
4-(4,5-dichloro-6-oxopyridazin-1-yl)benzoyl chloride
CID 18983164
4-methyl-1-(3-methylphenyl)pyrazole-5-carbaldehyde
CID 139674959
4,5-dichloro-2-[3-chloro-4-(3-hydroxy-3-methylpyrrolidin-1-yl)phenyl]pyridazin-3-one
CID 126806694

Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one (CID 161039142) is 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one is Cc1cccc(-n2ncc(Cl)c(Cl)c2=O)c1.Cc1cccc(-n2ncc(I)c(I)c2=O)c1.Cc1cccc(-n2ncc(I)cc2=O)c1.
What is the InChIKey of 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one?
The InChIKey is UAQPTFCAEGJGQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8Cl2N2O.C11H8I2N2O.C11H9IN2O/c2*1-7-3-2-4-8(5-7)15-11(16)10(13)9(12)6-14-15;1-8-3-2-4-10(5-8)14-11(15)6-9(12)7-13-14/h2*2-6H,1H3;2-7H,1H3.
What are the key properties of 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one?
4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one has a molecular weight of 1005.22 g/mol, XLogP of 7.74, 3 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(3-methylphenyl)pyridazin-3-one;4,5-diiodo-2-(3-methylphenyl)pyridazin-3-one;5-iodo-2-(3-methylphenyl)pyridazin-3-one is sourced from PubChem (CID 161039142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).