2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride

C14H21ClN2O2 — CID 82443676

IUPAC2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
SMILESCC(C)Cn1nc(C(C)(C)C)cc(CC(=O)Cl)c1=O
InChIInChI=1S/C14H21ClN2O2/c1-9(2)8-17-13(19)10(7-12(15)18)6-11(16-17)14(3,4)5/h6,9H,7-8H2,1-5H3
InChIKeyNMOBRIVPNZUUJR-UHFFFAOYSA-N
MW284.79 g/mol
LogP2.50
Rot. Bonds4

About 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride

2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride (PubChem CID 82443676) has the molecular formula C14H21ClN2O2 and a molecular weight of 284.79 g/mol. Its IUPAC name is 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride.

Molecular Properties

Compound Name2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
PubChem CID82443676
Molecular FormulaC14H21ClN2O2
Molecular Weight284.79 g/mol
Exact Mass284.13
IUPAC Name2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride
SMILESCC(C)Cn1nc(C(C)(C)C)cc(CC(=O)Cl)c1=O
InChIInChI=1S/C14H21ClN2O2/c1-9(2)8-17-13(19)10(7-12(15)18)6-11(16-17)14(3,4)5/h6,9H,7-8H2,1-5H3
InChIKeyNMOBRIVPNZUUJR-UHFFFAOYSA-N
XLogP2.50
TPSA51.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.79
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-tert-butyl-4-(butylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82443653
6-tert-butyl-2-(2-methylpropyl)-4-(5-sulfanylidene-1,2-dihydro-1,2,4-triazol-3-yl)pyridazin-3-one
CID 82443668
3-(6-tert-butyl-2-methyl-3-oxopyridazin-4-yl)propanoyl chloride
CID 82443552
6-tert-butyl-2-ethyl-4-[(2-methylpropylamino)methyl]pyridazin-3-one
CID 82443565
4-(bromomethyl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443355
2-butyl-6-tert-butyl-3-oxopyridazine-4-carbonyl chloride
CID 82443711
4-(2-aminopropan-2-yl)-2-(2-methylpropyl)-6-propan-2-ylpyridazin-3-one
CID 82443362
2-(2-methylpropyl)-3-oxo-6-phenylpyridazine-4-carbonyl chloride
CID 82447273
2-[2-(2-methoxyethyl)-6-methyl-3-oxopyridazin-4-yl]acetyl chloride
CID 82443029
4-(2-aminopropan-2-yl)-6-methyl-2-(2-methylpropyl)pyridazin-3-one
CID 82442880
6-methyl-4-(methylaminomethyl)-2-(2-methylpropyl)pyridazin-3-one
CID 82442860
6-tert-butyl-2-methyl-3-oxopyridazine-4-carbonyl chloride
CID 82443550

Frequently Asked Questions

What is the IUPAC name of 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride?
The IUPAC name of 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride (CID 82443676) is 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride.
What is the SMILES notation for 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride?
The canonical SMILES for 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride is CC(C)Cn1nc(C(C)(C)C)cc(CC(=O)Cl)c1=O.
What is the InChIKey of 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride?
The InChIKey is NMOBRIVPNZUUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21ClN2O2/c1-9(2)8-17-13(19)10(7-12(15)18)6-11(16-17)14(3,4)5/h6,9H,7-8H2,1-5H3.
What are the key properties of 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride?
2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride has a molecular weight of 284.79 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-tert-butyl-2-(2-methylpropyl)-3-oxopyridazin-4-yl]acetyl chloride is sourced from PubChem (CID 82443676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).