4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one

C12H12Cl2N2O — CID 126535698

IUPAC4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one
SMILESCC1=C(C)CC(n2ncc(Cl)c(Cl)c2=O)C=C1
InChIInChI=1S/C12H12Cl2N2O/c1-7-3-4-9(5-8(7)2)16-12(17)11(14)10(13)6-15-16/h3-4,6,9H,5H2,1-2H3
InChIKeyWWRWTVIXOIUTGO-UHFFFAOYSA-N
MW271.15 g/mol
LogP3.39
Rot. Bonds1

About 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one

4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one (PubChem CID 126535698) has the molecular formula C12H12Cl2N2O and a molecular weight of 271.15 g/mol. Its IUPAC name is 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one
PubChem CID126535698
Molecular FormulaC12H12Cl2N2O
Molecular Weight271.15 g/mol
Exact Mass270.03
IUPAC Name4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one
SMILESCC1=C(C)CC(n2ncc(Cl)c(Cl)c2=O)C=C1
InChIInChI=1S/C12H12Cl2N2O/c1-7-3-4-9(5-8(7)2)16-12(17)11(14)10(13)6-15-16/h3-4,6,9H,5H2,1-2H3
InChIKeyWWRWTVIXOIUTGO-UHFFFAOYSA-N
XLogP3.39
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.15
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one (CID 126535698) is 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one is CC1=C(C)CC(n2ncc(Cl)c(Cl)c2=O)C=C1.
What is the InChIKey of 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one?
The InChIKey is WWRWTVIXOIUTGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12Cl2N2O/c1-7-3-4-9(5-8(7)2)16-12(17)11(14)10(13)6-15-16/h3-4,6,9H,5H2,1-2H3.
What are the key properties of 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one?
4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one has a molecular weight of 271.15 g/mol, XLogP of 3.39, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(4,5-dimethylcyclohexa-2,4-dien-1-yl)pyridazin-3-one is sourced from PubChem (CID 126535698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).