4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one

C12H18BrN3O2 — CID 1490407

IUPAC4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)C(C)(C)C)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)9(17)7-16-11(18)10(13)8(6-14-16)15(4)5/h6H,7H2,1-5H3
InChIKeyRTZAYGTZQWIWIB-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.69
Rot. Bonds3

About 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one

4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one (PubChem CID 1490407) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
PubChem CID1490407
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one
SMILESCN(C)c1cnn(CC(=O)C(C)(C)C)c(=O)c1Br
InChIInChI=1S/C12H18BrN3O2/c1-12(2,3)9(17)7-16-11(18)10(13)8(6-14-16)15(4)5/h6H,7H2,1-5H3
InChIKeyRTZAYGTZQWIWIB-UHFFFAOYSA-N
XLogP1.69
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The IUPAC name of 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one (CID 1490407) is 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The canonical SMILES for 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one is CN(C)c1cnn(CC(=O)C(C)(C)C)c(=O)c1Br.
What is the InChIKey of 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
The InChIKey is RTZAYGTZQWIWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-12(2,3)9(17)7-16-11(18)10(13)8(6-14-16)15(4)5/h6H,7H2,1-5H3.
What are the key properties of 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one?
4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 1.69, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(dimethylamino)-2-(3,3-dimethyl-2-oxobutyl)pyridazin-3-one is sourced from PubChem (CID 1490407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).