5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one

C13H13ClN2O — CID 82445487

IUPAC5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
SMILESCCc1ccc(-c2cc(CCl)c(=O)[nH]n2)cc1
InChIInChI=1S/C13H13ClN2O/c1-2-9-3-5-10(6-4-9)12-7-11(8-14)13(17)16-15-12/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyVBFFQEJSKBJBKH-UHFFFAOYSA-N
MW248.71 g/mol
LogP2.74
Rot. Bonds3

About 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one

5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one (PubChem CID 82445487) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one.

Molecular Properties

Compound Name5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
PubChem CID82445487
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one
SMILESCCc1ccc(-c2cc(CCl)c(=O)[nH]n2)cc1
InChIInChI=1S/C13H13ClN2O/c1-2-9-3-5-10(6-4-9)12-7-11(8-14)13(17)16-15-12/h3-7H,2,8H2,1H3,(H,16,17)
InChIKeyVBFFQEJSKBJBKH-UHFFFAOYSA-N
XLogP2.74
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(4-ethylphenyl)-5-(propylaminomethyl)-1H-pyridazin-6-one
CID 82445478
5-[(butan-2-ylamino)methyl]-3-(4-ethylphenyl)-1H-pyridazin-6-one
CID 82445482
3-(4-fluorophenyl)-5-(sulfanylmethyl)-1H-pyridazin-6-one
CID 82445694
5-(hydroxymethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445428
5-(chloromethyl)-3-(5-fluoro-2-methoxyphenyl)-1H-pyridazin-6-one
CID 83583893
5-(aminomethyl)-3-phenyl-1H-pyridazin-6-one
CID 82445397
5-(chloromethyl)-3-propan-2-yl-1H-pyridazin-6-one
CID 82443049
3-(4-ethylphenyl)-4-methyl-1H-pyridazin-6-one
CID 62783668
5-(butylaminomethyl)-3-(4-methylphenyl)-1H-pyridazin-6-one
CID 82445436
5-(ethylaminomethyl)-3-(4-propan-2-ylphenyl)-1H-pyridazin-6-one
CID 82445513
5-(chloromethyl)-3-(2-methoxy-5-methylphenyl)-1H-pyridazin-6-one
CID 82446377
5-(aminomethyl)-3-(4-propoxyphenyl)-1H-pyridazin-6-one
CID 82446164

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The IUPAC name of 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one (CID 82445487) is 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one.
What is the SMILES notation for 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The canonical SMILES for 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one is CCc1ccc(-c2cc(CCl)c(=O)[nH]n2)cc1.
What is the InChIKey of 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one?
The InChIKey is VBFFQEJSKBJBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-9-3-5-10(6-4-9)12-7-11(8-14)13(17)16-15-12/h3-7H,2,8H2,1H3,(H,16,17).
What are the key properties of 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one?
5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one has a molecular weight of 248.71 g/mol, XLogP of 2.74, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(chloromethyl)-3-(4-ethylphenyl)-1H-pyridazin-6-one is sourced from PubChem (CID 82445487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).