3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride

C12H17ClN2O2 — CID 82443552

IUPAC3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
SMILESCn1nc(C(C)(C)C)cc(CCC(=O)Cl)c1=O
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)9-7-8(5-6-10(13)16)11(17)15(4)14-9/h7H,5-6H2,1-4H3
InChIKeyDEHFWNKNUKVVGA-UHFFFAOYSA-N
MW256.73 g/mol
LogP1.78
Rot. Bonds3

About 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride

3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride (PubChem CID 82443552) has the molecular formula C12H17ClN2O2 and a molecular weight of 256.73 g/mol. Its IUPAC name is 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride.

Molecular Properties

Compound Name3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
PubChem CID82443552
Molecular FormulaC12H17ClN2O2
Molecular Weight256.73 g/mol
Exact Mass256.10
IUPAC Name3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
SMILESCn1nc(C(C)(C)C)cc(CCC(=O)Cl)c1=O
InChIInChI=1S/C12H17ClN2O2/c1-12(2,3)9-7-8(5-6-10(13)16)11(17)15(4)14-9/h7H,5-6H2,1-4H3
InChIKeyDEHFWNKNUKVVGA-UHFFFAOYSA-N
XLogP1.78
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.73
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride
CID 82443550
4-acetyl-6-tert-butyl-2-methylpyridazin-3-one
CID 82443546
6-tert-butyl-2,4-dimethylpyridazin-3-one
CID 58499036
3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
CID 83702889
2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
CID 82443676
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
2-butyl-6-tert-butyl-3-oxopyridazine-4-carbonyl chloride
CID 82443711
N-(2-aminoethyl)-3-tert-butyl-1-methylpyrazole-5-carboxamide
CID 119384846
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
6-tert-butyl-2-methyl-4-(piperazine-1-carbonyl)pyridazin-3-one
CID 82443516
N-(3-tert-butyl-1-methylpyrazol-5-yl)-2-(2-chlorophenyl)acetamide
CID 60594734

Frequently Asked Questions

What is the IUPAC name of 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride?
The IUPAC name of 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride (CID 82443552) is 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride.
What is the SMILES notation for 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride?
The canonical SMILES for 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride is Cn1nc(C(C)(C)C)cc(CCC(=O)Cl)c1=O.
What is the InChIKey of 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride?
The InChIKey is DEHFWNKNUKVVGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O2/c1-12(2,3)9-7-8(5-6-10(13)16)11(17)15(4)14-9/h7H,5-6H2,1-4H3.
What are the key properties of 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride?
3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride has a molecular weight of 256.73 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride is sourced from PubChem (CID 82443552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).