1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one

C9H10N2O — CID 105110928

IUPAC1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)nnc1C
InChIInChI=1S/C9H10N2O/c1-4-9(12)8-5-6(2)10-11-7(8)3/h4-5H,1H2,2-3H3
InChIKeySJKVYDKZJXDYPU-UHFFFAOYSA-N
MW162.19 g/mol
LogP1.46
Rot. Bonds2

About 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one

1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one (PubChem CID 105110928) has the molecular formula C9H10N2O and a molecular weight of 162.19 g/mol. Its IUPAC name is 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one.

Molecular Properties

Compound Name1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one
PubChem CID105110928
Molecular FormulaC9H10N2O
Molecular Weight162.19 g/mol
Exact Mass162.08
IUPAC Name1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one
SMILESC=CC(=O)c1cc(C)nnc1C
InChIInChI=1S/C9H10N2O/c1-4-9(12)8-5-6(2)10-11-7(8)3/h4-5H,1H2,2-3H3
InChIKeySJKVYDKZJXDYPU-UHFFFAOYSA-N
XLogP1.46
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.19
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one?
The IUPAC name of 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one (CID 105110928) is 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one.
What is the SMILES notation for 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one?
The canonical SMILES for 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one is C=CC(=O)c1cc(C)nnc1C.
What is the InChIKey of 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one?
The InChIKey is SJKVYDKZJXDYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O/c1-4-9(12)8-5-6(2)10-11-7(8)3/h4-5H,1H2,2-3H3.
What are the key properties of 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one?
1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one has a molecular weight of 162.19 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dimethylpyridazin-4-yl)prop-2-en-1-one is sourced from PubChem (CID 105110928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).