(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate

C15H14Cl2N2O3 — CID 86975448

IUPAC(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)Oc2c(Cl)cccc2Cl)ccc1=O
InChIInChI=1S/C15H14Cl2N2O3/c1-2-3-9-19-13(20)8-7-12(18-19)15(21)22-14-10(16)5-4-6-11(14)17/h4-8H,2-3,9H2,1H3
InChIKeyNSTDWISVQZGSJJ-UHFFFAOYSA-N
MW341.19 g/mol
LogP3.57
Rot. Bonds5

About (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate

(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 86975448) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID86975448
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Name(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)Oc2c(Cl)cccc2Cl)ccc1=O
InChIInChI=1S/C15H14Cl2N2O3/c1-2-3-9-19-13(20)8-7-12(18-19)15(21)22-14-10(16)5-4-6-11(14)17/h4-8H,2-3,9H2,1H3
InChIKeyNSTDWISVQZGSJJ-UHFFFAOYSA-N
XLogP3.57
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate 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

(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate
CID 78770287
1-butyl-N-[(2,3-dichlorophenyl)methyl]-N-methyl-6-oxopyridazine-3-carboxamide
CID 55328835
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797
methyl 3-[(1-butyl-6-oxopyridazine-3-carbonyl)amino]-3-(2-chlorophenyl)propanoate
CID 51256857
N-(3-acetamidophenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 18081113
(2,4,6-trichlorophenyl) 6-oxo-1-(2-phenoxyethyl)pyridazine-3-carboxylate
CID 32615981
1-butyl-N-(2-hydroxyphenyl)-6-oxopyridazine-3-carboxamide
CID 25474489
N-(3-acetamido-2-methylphenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 134019234
2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682303
N-(4-amino-3,5-dichlorophenyl)-1-butyl-6-oxopyridazine-3-carboxamide
CID 51266108
1-butyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridazine-3-carboxamide
CID 82724984
1-butyl-6-oxo-N-prop-2-ynylpyridazine-3-carboxamide
CID 30600615

Frequently Asked Questions

What is the IUPAC name of (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate (CID 86975448) is (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)Oc2c(Cl)cccc2Cl)ccc1=O.
What is the InChIKey of (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is NSTDWISVQZGSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-2-3-9-19-13(20)8-7-12(18-19)15(21)22-14-10(16)5-4-6-11(14)17/h4-8H,2-3,9H2,1H3.
What are the key properties of (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate?
(2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 3.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2,6-dichlorophenyl) 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 86975448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).