2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one

C13H11BrCl2N2O3 — CID 8939113

IUPAC2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one
SMILESCOc1cc(Br)c(Cn2ncc(Cl)c(Cl)c2=O)cc1OC
InChIInChI=1S/C13H11BrCl2N2O3/c1-20-10-3-7(8(14)4-11(10)21-2)6-18-13(19)12(16)9(15)5-17-18/h3-5H,6H2,1-2H3
InChIKeyWHVOSZRDBDBRRN-UHFFFAOYSA-N
MW394.05 g/mol
LogP3.38
Rot. Bonds4

About 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one

2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one (PubChem CID 8939113) has the molecular formula C13H11BrCl2N2O3 and a molecular weight of 394.05 g/mol. Its IUPAC name is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one.

Molecular Properties

Compound Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one
PubChem CID8939113
Molecular FormulaC13H11BrCl2N2O3
Molecular Weight394.05 g/mol
Exact Mass391.93
IUPAC Name2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one
SMILESCOc1cc(Br)c(Cn2ncc(Cl)c(Cl)c2=O)cc1OC
InChIInChI=1S/C13H11BrCl2N2O3/c1-20-10-3-7(8(14)4-11(10)21-2)6-18-13(19)12(16)9(15)5-17-18/h3-5H,6H2,1-2H3
InChIKeyWHVOSZRDBDBRRN-UHFFFAOYSA-N
XLogP3.38
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.05
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one?
The IUPAC name of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one (CID 8939113) is 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one.
What is the SMILES notation for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one?
The canonical SMILES for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one is COc1cc(Br)c(Cn2ncc(Cl)c(Cl)c2=O)cc1OC.
What is the InChIKey of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one?
The InChIKey is WHVOSZRDBDBRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrCl2N2O3/c1-20-10-3-7(8(14)4-11(10)21-2)6-18-13(19)12(16)9(15)5-17-18/h3-5H,6H2,1-2H3.
What are the key properties of 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one?
2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one has a molecular weight of 394.05 g/mol, XLogP of 3.38, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromo-4,5-dimethoxyphenyl)methyl]-4,5-dichloropyridazin-3-one is sourced from PubChem (CID 8939113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).