butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate

C15H14Cl2N2O3 — CID 12881652

IUPACbutyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccc(Cl)c(Cl)c2)ccc1=O
InChIInChI=1S/C15H14Cl2N2O3/c1-2-3-8-22-15(21)19-14(20)7-6-13(18-19)10-4-5-11(16)12(17)9-10/h4-7,9H,2-3,8H2,1H3
InChIKeyLVRBTMMQFUFJLW-UHFFFAOYSA-N
MW341.19 g/mol
LogP4.00
Rot. Bonds4

About butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate

butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate (PubChem CID 12881652) has the molecular formula C15H14Cl2N2O3 and a molecular weight of 341.19 g/mol. Its IUPAC name is butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
PubChem CID12881652
Molecular FormulaC15H14Cl2N2O3
Molecular Weight341.19 g/mol
Exact Mass340.04
IUPAC Namebutyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate
SMILESCCCCOC(=O)n1nc(-c2ccc(Cl)c(Cl)c2)ccc1=O
InChIInChI=1S/C15H14Cl2N2O3/c1-2-3-8-22-15(21)19-14(20)7-6-13(18-19)10-4-5-11(16)12(17)9-10/h4-7,9H,2-3,8H2,1H3
InChIKeyLVRBTMMQFUFJLW-UHFFFAOYSA-N
XLogP4.00
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.19
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

benzyl 3-(3,5-dichloro-4-methylphenyl)-6-oxopyridazine-1-carboxylate
CID 12881642
butyl 2-[[2-(3,4-dichlorophenyl)acetyl]amino]butanoate
CID 67636937
butyl 5-(2-chloro-5-cyanophenyl)-3-(methylamino)indazole-1-carboxylate
CID 170249186
butyl 2-(5-amino-2-chlorophenyl)sulfanylacetate
CID 79133347
heptyl 3,4-dichlorobenzoate
CID 122397829
butyl 2,4-dioxo-1H-pyrimidine-3-carboxylate
CID 70591048
2-(2-aminoethoxy)-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 79473884
(2S)-2-butoxy-3-(3,4-dichlorophenyl)propanoic acid
CID 100540443
6-(3,4-dichlorophenyl)-2-(piperidin-1-ylmethyl)pyridazin-3-one
CID 13235867
2-(3,4-dichlorophenyl)hexanoic acid
CID 18626644
3-(3,4-dichlorophenyl)-1-propan-2-ylpyrazole-5-carboxylic acid
CID 83559430
3-(3,4-dichlorophenyl)-1-methylpyrazol-5-amine
CID 1471110

Frequently Asked Questions

What is the IUPAC name of butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate?
The IUPAC name of butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate (CID 12881652) is butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate.
What is the SMILES notation for butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate?
The canonical SMILES for butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate is CCCCOC(=O)n1nc(-c2ccc(Cl)c(Cl)c2)ccc1=O.
What is the InChIKey of butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate?
The InChIKey is LVRBTMMQFUFJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14Cl2N2O3/c1-2-3-8-22-15(21)19-14(20)7-6-13(18-19)10-4-5-11(16)12(17)9-10/h4-7,9H,2-3,8H2,1H3.
What are the key properties of butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate?
butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate has a molecular weight of 341.19 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3,4-dichlorophenyl)-6-oxopyridazine-1-carboxylate is sourced from PubChem (CID 12881652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).