2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate

C17H19BrN2O4 — CID 55310852

IUPAC2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCCOc2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C17H19BrN2O4/c1-2-3-10-20-16(21)9-8-15(19-20)17(22)24-12-11-23-14-6-4-13(18)5-7-14/h4-9H,2-3,10-12H2,1H3
InChIKeyYXLDSMQWHGKEDG-UHFFFAOYSA-N
MW395.25 g/mol
LogP3.04
Rot. Bonds8

About 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate

2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate (PubChem CID 55310852) has the molecular formula C17H19BrN2O4 and a molecular weight of 395.25 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
PubChem CID55310852
Molecular FormulaC17H19BrN2O4
Molecular Weight395.25 g/mol
Exact Mass394.05
IUPAC Name2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
SMILESCCCCn1nc(C(=O)OCCOc2ccc(Br)cc2)ccc1=O
InChIInChI=1S/C17H19BrN2O4/c1-2-3-10-20-16(21)9-8-15(19-20)17(22)24-12-11-23-14-6-4-13(18)5-7-14/h4-9H,2-3,10-12H2,1H3
InChIKeyYXLDSMQWHGKEDG-UHFFFAOYSA-N
XLogP3.04
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.25
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dioxoisoindol-2-yl)ethyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682303
N-[2-(4-bromophenoxy)ethyl]-N-ethyl-1-(2-methoxyethyl)-6-oxopyridazine-3-carboxamide
CID 71873234
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl 1-butyl-6-oxopyridazine-3-carboxylate
CID 18283740
1-butyl-N-[(2-methylpropan-2-yl)oxy]-6-oxopyridazine-3-carboxamide
CID 82724984
[2-(4-butylphenyl)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 55310829
1-butyl-6-oxo-N-[2-[4-(trifluoromethyl)phenoxy]ethyl]pyridazine-3-carboxamide
CID 55803508
[2-(cyclopentylamino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18080240
[1-(4-ethoxyanilino)-1-oxopropan-2-yl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 18289394
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
(2-ethoxyphenyl) 1-butyl-6-oxopyridazine-3-carboxylate
CID 78770287
[2-(4-acetamidoanilino)-2-oxoethyl] 1-butyl-6-oxopyridazine-3-carboxylate
CID 30682315
1-nonyl-6-oxopyridazine-3-carboxylic acid
CID 114695797

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate (CID 55310852) is 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate is CCCCn1nc(C(=O)OCCOc2ccc(Br)cc2)ccc1=O.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate?
The InChIKey is YXLDSMQWHGKEDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19BrN2O4/c1-2-3-10-20-16(21)9-8-15(19-20)17(22)24-12-11-23-14-6-4-13(18)5-7-14/h4-9H,2-3,10-12H2,1H3.
What are the key properties of 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate?
2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate has a molecular weight of 395.25 g/mol, XLogP of 3.04, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 1-butyl-6-oxopyridazine-3-carboxylate is sourced from PubChem (CID 55310852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).