benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate

C19H15BrN2O3 — CID 7663454

IUPACbenzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)OCc1ccccc1
InChIInChI=1S/C19H15BrN2O3/c20-16-8-6-15(7-9-16)17-10-11-18(23)22(21-17)12-19(24)25-13-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyJTDVDNNGPLZKIT-UHFFFAOYSA-N
MW399.24 g/mol
LogP3.42
Rot. Bonds5

About benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate

benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate (PubChem CID 7663454) has the molecular formula C19H15BrN2O3 and a molecular weight of 399.24 g/mol. Its IUPAC name is benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate.

Molecular Properties

Compound Namebenzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
PubChem CID7663454
Molecular FormulaC19H15BrN2O3
Molecular Weight399.24 g/mol
Exact Mass398.03
IUPAC Namebenzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate
SMILESO=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)OCc1ccccc1
InChIInChI=1S/C19H15BrN2O3/c20-16-8-6-15(7-9-16)17-10-11-18(23)22(21-17)12-19(24)25-13-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyJTDVDNNGPLZKIT-UHFFFAOYSA-N
XLogP3.42
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-phenylacetamide
CID 121051054
benzyl 2-[3-(2,5-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
CID 7671802
benzyl 2-[3-(2,4-dimethoxyphenyl)-6-oxopyridazin-1-yl]acetate
CID 7666486
6-(4-bromophenyl)-2-(2-oxo-2-pyrrolidin-1-ylethyl)pyridazin-3-one
CID 7663524
2-[2-(4-benzhydrylpiperazin-1-yl)-2-oxoethyl]-6-(4-bromophenyl)pyridazin-3-one
CID 121051087
2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]-N-[2-(3-methoxyphenyl)ethyl]acetamide
CID 121051159
(2,4,6-trichlorophenyl) 2-(6-oxo-3-phenylpyridazin-1-yl)acetate
CID 55884026
2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]-N-(4-phenylmethoxyphenyl)acetamide
CID 51048661
(2R)-2-[[2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]acetyl]amino]-3-phenylpropanoic acid
CID 95196545
N-(4-bromophenyl)-2-[3-(4-methoxyphenyl)-6-oxopyridazin-1-yl]acetamide
CID 7660079
N-benzyl-2-[3-(3-bromophenyl)-6-oxopyridazin-1-yl]acetamide
CID 7659751
2-[2-(4-bromophenyl)-2-oxoethyl]-6-(4-methylsulfanylphenyl)pyridazin-3-one
CID 51044854

Frequently Asked Questions

What is the IUPAC name of benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The IUPAC name of benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate (CID 7663454) is benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate.
What is the SMILES notation for benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The canonical SMILES for benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate is O=C(Cn1nc(-c2ccc(Br)cc2)ccc1=O)OCc1ccccc1.
What is the InChIKey of benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
The InChIKey is JTDVDNNGPLZKIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15BrN2O3/c20-16-8-6-15(7-9-16)17-10-11-18(23)22(21-17)12-19(24)25-13-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate?
benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate has a molecular weight of 399.24 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-[3-(4-bromophenyl)-6-oxopyridazin-1-yl]acetate is sourced from PubChem (CID 7663454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).