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

C14H21N3O3 — CID 114396109

IUPAC2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C14H21N3O3/c1-14(2,3)12(18)10-17-13(19)8-11(9-15-17)16-4-6-20-7-5-16/h8-9H,4-7,10H2,1-3H3
InChIKeyBJXYGUVLTRLCTQ-UHFFFAOYSA-N
MW279.34 g/mol
LogP0.70
Rot. Bonds3

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

2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one (PubChem CID 114396109) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one.

Molecular Properties

Compound Name2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
PubChem CID114396109
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC Name2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one
SMILESCC(C)(C)C(=O)Cn1ncc(N2CCOCC2)cc1=O
InChIInChI=1S/C14H21N3O3/c1-14(2,3)12(18)10-17-13(19)8-11(9-15-17)16-4-6-20-7-5-16/h8-9H,4-7,10H2,1-3H3
InChIKeyBJXYGUVLTRLCTQ-UHFFFAOYSA-N
XLogP0.70
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The IUPAC name of 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one (CID 114396109) is 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one.
What is the SMILES notation for 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The canonical SMILES for 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one is CC(C)(C)C(=O)Cn1ncc(N2CCOCC2)cc1=O.
What is the InChIKey of 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
The InChIKey is BJXYGUVLTRLCTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-14(2,3)12(18)10-17-13(19)8-11(9-15-17)16-4-6-20-7-5-16/h8-9H,4-7,10H2,1-3H3.
What are the key properties of 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one?
2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one has a molecular weight of 279.34 g/mol, XLogP of 0.70, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,3-dimethyl-2-oxobutyl)-5-morpholin-4-ylpyridazin-3-one is sourced from PubChem (CID 114396109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).