4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one

C11H16BrN3O3 — CID 114170435

IUPAC4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O3/c1-15-10(17)9(12)8(6-13-15)14-11(7-16)2-4-18-5-3-11/h6,14,16H,2-5,7H2,1H3
InChIKeyJLZGYGXYEFBNMA-UHFFFAOYSA-N
MW318.17 g/mol
LogP0.50
Rot. Bonds3

About 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one

4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one (PubChem CID 114170435) has the molecular formula C11H16BrN3O3 and a molecular weight of 318.17 g/mol. Its IUPAC name is 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
PubChem CID114170435
Molecular FormulaC11H16BrN3O3
Molecular Weight318.17 g/mol
Exact Mass317.04
IUPAC Name4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one
SMILESCn1ncc(NC2(CO)CCOCC2)c(Br)c1=O
InChIInChI=1S/C11H16BrN3O3/c1-15-10(17)9(12)8(6-13-15)14-11(7-16)2-4-18-5-3-11/h6,14,16H,2-5,7H2,1H3
InChIKeyJLZGYGXYEFBNMA-UHFFFAOYSA-N
XLogP0.50
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.17
LogP ≤ 50.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one (CID 114170435) is 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one is Cn1ncc(NC2(CO)CCOCC2)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one?
The InChIKey is JLZGYGXYEFBNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16BrN3O3/c1-15-10(17)9(12)8(6-13-15)14-11(7-16)2-4-18-5-3-11/h6,14,16H,2-5,7H2,1H3.
What are the key properties of 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one?
4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one has a molecular weight of 318.17 g/mol, XLogP of 0.50, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[[4-(hydroxymethyl)oxan-4-yl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 114170435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).