4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one

C12H16BrN3O3 — CID 127891029

IUPAC4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCOC3(CCOC3)C2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-3-5-19-12(7-16)2-4-18-8-12/h6H,2-5,7-8H2,1H3
InChIKeyPGNMXXQTUTXNOG-UHFFFAOYSA-N
MW330.18 g/mol
LogP0.54
Rot. Bonds1

About 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one

4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one (PubChem CID 127891029) has the molecular formula C12H16BrN3O3 and a molecular weight of 330.18 g/mol. Its IUPAC name is 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one
PubChem CID127891029
Molecular FormulaC12H16BrN3O3
Molecular Weight330.18 g/mol
Exact Mass329.04
IUPAC Name4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one
SMILESCn1ncc(N2CCOC3(CCOC3)C2)c(Br)c1=O
InChIInChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-3-5-19-12(7-16)2-4-18-8-12/h6H,2-5,7-8H2,1H3
InChIKeyPGNMXXQTUTXNOG-UHFFFAOYSA-N
XLogP0.54
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.18
LogP ≤ 50.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one (CID 127891029) is 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one is Cn1ncc(N2CCOC3(CCOC3)C2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one?
The InChIKey is PGNMXXQTUTXNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O3/c1-15-11(17)10(13)9(6-14-15)16-3-5-19-12(7-16)2-4-18-8-12/h6H,2-5,7-8H2,1H3.
What are the key properties of 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one?
4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one has a molecular weight of 330.18 g/mol, XLogP of 0.54, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(2,6-dioxa-9-azaspiro[4.5]decan-9-yl)-2-methylpyridazin-3-one is sourced from PubChem (CID 127891029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).