4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one

C7H7BrN2O2 — CID 54715448

IUPAC4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(O)c(Br)c1=O
InChIInChI=1S/C7H7BrN2O2/c1-2-3-10-7(12)6(8)5(11)4-9-10/h2,4,11H,1,3H2
InChIKeyRZJWDTNBBNOBMC-UHFFFAOYSA-N
MW231.05 g/mol
LogP0.90
Rot. Bonds2

About 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one

4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one (PubChem CID 54715448) has the molecular formula C7H7BrN2O2 and a molecular weight of 231.05 g/mol. Its IUPAC name is 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one
PubChem CID54715448
Molecular FormulaC7H7BrN2O2
Molecular Weight231.05 g/mol
Exact Mass229.97
IUPAC Name4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(O)c(Br)c1=O
InChIInChI=1S/C7H7BrN2O2/c1-2-3-10-7(12)6(8)5(11)4-9-10/h2,4,11H,1,3H2
InChIKeyRZJWDTNBBNOBMC-UHFFFAOYSA-N
XLogP0.90
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.05
LogP ≤ 50.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-Bromo-5-hydroxy-2-methylpyridazin-3(2H)-one
CID 54715447
5-Bromo-1-isopropyl-6-hydroxypyridazin-6-one
CID 54706942
5-Bromo-1-butyl-6-hydroxypyridazin-6-one
CID 54713067
4-Bromo-5-hydroxy-2-propylpyridazin-3(2H)-one
CID 54714550
5-Bromo-1-ethyl-4-hydroxypyridazin-6-one
CID 54715446
5-Hydroxy-2-prop-2-ynylpyridazin-3-one
CID 57147962
2-(4-Hydroxy-6-oxopyridazin-1-yl)acetonitrile
CID 57213933
2-Allyl-4-bromo-5-methoxypyridazin-3(2H)-one
CID 10538307
2-Allyl-4,5-dibromopyridazin-3(2H)-one
CID 10541785
4-Bromo-5-hydroxy-2-(2-oxopropyl)pyridazin-3-one
CID 54699369
2-Ethyl-5-hydroxy-2,3-dihydropyridazin-3-one
CID 129452088

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one (CID 54715448) is 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(O)c(Br)c1=O.
What is the InChIKey of 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The InChIKey is RZJWDTNBBNOBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrN2O2/c1-2-3-10-7(12)6(8)5(11)4-9-10/h2,4,11H,1,3H2.
What are the key properties of 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one?
4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one has a molecular weight of 231.05 g/mol, XLogP of 0.90, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-hydroxy-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 54715448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).