5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one

C11H18ClN3O — CID 78966968

IUPAC5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one
SMILESCC(CNc1cn[nH]c(=O)c1Cl)C(C)(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(11(2,3)4)5-13-8-6-14-15-10(16)9(8)12/h6-7H,5H2,1-4H3,(H2,13,15,16)
InChIKeyWZUHRQODZLBSIH-UHFFFAOYSA-N
MW243.74 g/mol
LogP2.52
Rot. Bonds3

About 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one

5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one (PubChem CID 78966968) has the molecular formula C11H18ClN3O and a molecular weight of 243.74 g/mol. Its IUPAC name is 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one
PubChem CID78966968
Molecular FormulaC11H18ClN3O
Molecular Weight243.74 g/mol
Exact Mass243.11
IUPAC Name5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one
SMILESCC(CNc1cn[nH]c(=O)c1Cl)C(C)(C)C
InChIInChI=1S/C11H18ClN3O/c1-7(11(2,3)4)5-13-8-6-14-15-10(16)9(8)12/h6-7H,5H2,1-4H3,(H2,13,15,16)
InChIKeyWZUHRQODZLBSIH-UHFFFAOYSA-N
XLogP2.52
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.74
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one?
The IUPAC name of 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one (CID 78966968) is 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one.
What is the SMILES notation for 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one?
The canonical SMILES for 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one is CC(CNc1cn[nH]c(=O)c1Cl)C(C)(C)C.
What is the InChIKey of 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one?
The InChIKey is WZUHRQODZLBSIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN3O/c1-7(11(2,3)4)5-13-8-6-14-15-10(16)9(8)12/h6-7H,5H2,1-4H3,(H2,13,15,16).
What are the key properties of 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one?
5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one has a molecular weight of 243.74 g/mol, XLogP of 2.52, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4-(2,3,3-trimethylbutylamino)-1H-pyridazin-6-one is sourced from PubChem (CID 78966968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).