4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one

C14H20BrN3O3 — CID 1474921

IUPAC4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)11(19)9-18-13(20)12(15)10(8-16-18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3
InChIKeyMHXYMONCAOCCQU-UHFFFAOYSA-N
MW358.24 g/mol
LogP1.46
Rot. Bonds3

About 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one

4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one (PubChem CID 1474921) has the molecular formula C14H20BrN3O3 and a molecular weight of 358.24 g/mol. Its IUPAC name is 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
PubChem CID1474921
Molecular FormulaC14H20BrN3O3
Molecular Weight358.24 g/mol
Exact Mass357.07
IUPAC Name4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O
InChIInChI=1S/C14H20BrN3O3/c1-14(2,3)11(19)9-18-13(20)12(15)10(8-16-18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3
InChIKeyMHXYMONCAOCCQU-UHFFFAOYSA-N
XLogP1.46
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.24
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one (CID 1474921) is 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one is CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is MHXYMONCAOCCQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20BrN3O3/c1-14(2,3)11(19)9-18-13(20)12(15)10(8-16-18)17-4-6-21-7-5-17/h8H,4-7,9H2,1-3H3.
What are the key properties of 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 358.24 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 1474921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).