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

C7H7ClN2O — CID 66750416

IUPAC4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1nccc(Cl)c1=O
InChIInChI=1S/C7H7ClN2O/c1-2-5-10-7(11)6(8)3-4-9-10/h2-4H,1,5H2
InChIKeyDETKAKMRDSPFCS-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.08
Rot. Bonds2

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

4-chloro-2-prop-2-enylpyridazin-3-one (PubChem CID 66750416) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is 4-chloro-2-prop-2-enylpyridazin-3-one.

Molecular Properties

Compound Name4-chloro-2-prop-2-enylpyridazin-3-one
PubChem CID66750416
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC Name4-chloro-2-prop-2-enylpyridazin-3-one
SMILESC=CCn1nccc(Cl)c1=O
InChIInChI=1S/C7H7ClN2O/c1-2-5-10-7(11)6(8)3-4-9-10/h2-4H,1,5H2
InChIKeyDETKAKMRDSPFCS-UHFFFAOYSA-N
XLogP1.08
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-2-prop-2-enylpyridazin-3-one?
The IUPAC name of 4-chloro-2-prop-2-enylpyridazin-3-one (CID 66750416) is 4-chloro-2-prop-2-enylpyridazin-3-one.
What is the SMILES notation for 4-chloro-2-prop-2-enylpyridazin-3-one?
The canonical SMILES for 4-chloro-2-prop-2-enylpyridazin-3-one is C=CCn1nccc(Cl)c1=O.
What is the InChIKey of 4-chloro-2-prop-2-enylpyridazin-3-one?
The InChIKey is DETKAKMRDSPFCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-2-5-10-7(11)6(8)3-4-9-10/h2-4H,1,5H2.
What are the key properties of 4-chloro-2-prop-2-enylpyridazin-3-one?
4-chloro-2-prop-2-enylpyridazin-3-one has a molecular weight of 170.60 g/mol, XLogP of 1.08, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-prop-2-enylpyridazin-3-one is sourced from PubChem (CID 66750416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).