6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride

C10H13ClN2O2 — CID 82443550

IUPAC6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride
SMILESCn1nc(C(C)(C)C)cc(C(=O)Cl)c1=O
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)7-5-6(8(11)14)9(15)13(4)12-7/h5H,1-4H3
InChIKeySMQMKEWEHSBNEQ-UHFFFAOYSA-N
MW228.68 g/mol
LogP1.46
Rot. Bonds1

About 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride

6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride (PubChem CID 82443550) has the molecular formula C10H13ClN2O2 and a molecular weight of 228.68 g/mol. Its IUPAC name is 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride.

Molecular Properties

Compound Name6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride
PubChem CID82443550
Molecular FormulaC10H13ClN2O2
Molecular Weight228.68 g/mol
Exact Mass228.07
IUPAC Name6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride
SMILESCn1nc(C(C)(C)C)cc(C(=O)Cl)c1=O
InChIInChI=1S/C10H13ClN2O2/c1-10(2,3)7-5-6(8(11)14)9(15)13(4)12-7/h5H,1-4H3
InChIKeySMQMKEWEHSBNEQ-UHFFFAOYSA-N
XLogP1.46
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.68
LogP ≤ 51.46
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

4-acetyl-6-tert-butyl-2-methylpyridazin-3-one
CID 82443546
2-butyl-6-tert-butyl-3-oxopyridazine-4-carbonyl chloride
CID 82443711
3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
CID 82443552
6-tert-butyl-2-methyl-4-(piperazine-1-carbonyl)pyridazin-3-one
CID 82443516
6-tert-butyl-2,4-dimethylpyridazin-3-one
CID 58499036
N-(3-tert-butyl-1-methylpyrazol-5-yl)acetamide
CID 6489269
3-tert-butyl-N,1-dimethylpyrazole-5-carboxamide
CID 70247409
6-(4-methoxy-3-methylphenyl)-2-methyl-3-oxopyridazine-4-carbonyl chloride
CID 82444501
3-(3-tert-butyl-1-methylpyrazol-5-yl)-3-oxopropanoic acid
CID 170887044
3-(3-tert-butyl-1-methylpyrazol-5-yl)propanoic acid
CID 83702889
5-bromo-3-tert-butyl-1-methylpyrazole
CID 77231419
N-(3-tert-butyl-1-methylpyrazol-5-yl)prop-2-enamide
CID 166406116

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride?
The IUPAC name of 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride (CID 82443550) is 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride.
What is the SMILES notation for 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride?
The canonical SMILES for 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride is Cn1nc(C(C)(C)C)cc(C(=O)Cl)c1=O.
What is the InChIKey of 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride?
The InChIKey is SMQMKEWEHSBNEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O2/c1-10(2,3)7-5-6(8(11)14)9(15)13(4)12-7/h5H,1-4H3.
What are the key properties of 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride?
6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride has a molecular weight of 228.68 g/mol, XLogP of 1.46, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride is sourced from PubChem (CID 82443550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).