4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one

C12H18BrN3O2 — CID 114439771

IUPAC4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)CCO)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-3-5-16-12(18)11(13)10(8-15-16)14-7-9(2)4-6-17/h3,8-9,14,17H,1,4-7H2,2H3
InChIKeyLWSNGEPFLFPRTK-UHFFFAOYSA-N
MW316.20 g/mol
LogP1.62
Rot. Bonds7

About 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one

4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one (PubChem CID 114439771) has the molecular formula C12H18BrN3O2 and a molecular weight of 316.20 g/mol. Its IUPAC name is 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
PubChem CID114439771
Molecular FormulaC12H18BrN3O2
Molecular Weight316.20 g/mol
Exact Mass315.06
IUPAC Name4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(NCC(C)CCO)c(Br)c1=O
InChIInChI=1S/C12H18BrN3O2/c1-3-5-16-12(18)11(13)10(8-15-16)14-7-9(2)4-6-17/h3,8-9,14,17H,1,4-7H2,2H3
InChIKeyLWSNGEPFLFPRTK-UHFFFAOYSA-N
XLogP1.62
TPSA67.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.20
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one (CID 114439771) is 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(NCC(C)CCO)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
The InChIKey is LWSNGEPFLFPRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O2/c1-3-5-16-12(18)11(13)10(8-15-16)14-7-9(2)4-6-17/h3,8-9,14,17H,1,4-7H2,2H3.
What are the key properties of 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one?
4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one has a molecular weight of 316.20 g/mol, XLogP of 1.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-[(4-hydroxy-2-methylbutyl)amino]-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 114439771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).