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

C7H7ClN2O2 — CID 54685550

IUPAC4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(O)c(Cl)c1=O
InChIInChI=1S/C7H7ClN2O2/c1-2-3-10-7(12)6(8)5(11)4-9-10/h2,4,11H,1,3H2
InChIKeyYZQXBFGSCZWXKX-UHFFFAOYSA-N
MW186.60 g/mol
LogP0.79
Rot. Bonds2

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

4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one (PubChem CID 54685550) has the molecular formula C7H7ClN2O2 and a molecular weight of 186.60 g/mol. Its IUPAC name is 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one
PubChem CID54685550
Molecular FormulaC7H7ClN2O2
Molecular Weight186.60 g/mol
Exact Mass186.02
IUPAC Name4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1ncc(O)c(Cl)c1=O
InChIInChI=1S/C7H7ClN2O2/c1-2-3-10-7(12)6(8)5(11)4-9-10/h2,4,11H,1,3H2
InChIKeyYZQXBFGSCZWXKX-UHFFFAOYSA-N
XLogP0.79
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.60
LogP ≤ 50.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one (CID 54685550) is 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one is C=CCn1ncc(O)c(Cl)c1=O.
What is the InChIKey of 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one?
The InChIKey is YZQXBFGSCZWXKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O2/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-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one?
4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one has a molecular weight of 186.60 g/mol, XLogP of 0.79, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-5-hydroxy-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 54685550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).