4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one

C10H14Cl2N2O — CID 91636361

IUPAC4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one
SMILESCC(C)(C)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-9(15)8(12)7(11)6-13-14/h6H,4-5H2,1-3H3
InChIKeyBDQPNJWGKKIGGC-UHFFFAOYSA-N
MW249.14 g/mol
LogP2.99
Rot. Bonds2

About 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one

4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one (PubChem CID 91636361) has the molecular formula C10H14Cl2N2O and a molecular weight of 249.14 g/mol. Its IUPAC name is 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one.

Molecular Properties

Compound Name4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one
PubChem CID91636361
Molecular FormulaC10H14Cl2N2O
Molecular Weight249.14 g/mol
Exact Mass248.05
IUPAC Name4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one
SMILESCC(C)(C)CCn1ncc(Cl)c(Cl)c1=O
InChIInChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-9(15)8(12)7(11)6-13-14/h6H,4-5H2,1-3H3
InChIKeyBDQPNJWGKKIGGC-UHFFFAOYSA-N
XLogP2.99
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.14
LogP ≤ 52.99
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-(3,3-dimethylbutyl)pyridazin-3-one?
The IUPAC name of 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one (CID 91636361) is 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one.
What is the SMILES notation for 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one?
The canonical SMILES for 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one is CC(C)(C)CCn1ncc(Cl)c(Cl)c1=O.
What is the InChIKey of 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one?
The InChIKey is BDQPNJWGKKIGGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14Cl2N2O/c1-10(2,3)4-5-14-9(15)8(12)7(11)6-13-14/h6H,4-5H2,1-3H3.
What are the key properties of 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one?
4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one has a molecular weight of 249.14 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dichloro-2-(3,3-dimethylbutyl)pyridazin-3-one is sourced from PubChem (CID 91636361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).