5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione

C12H11BrN2O3 — CID 90419144

IUPAC5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione
SMILESCOc1ccc(Cn2[nH]c(=O)c(Br)cc2=O)cc1
InChIInChI=1S/C12H11BrN2O3/c1-18-9-4-2-8(3-5-9)7-15-11(16)6-10(13)12(17)14-15/h2-6H,7H2,1H3,(H,14,17)
InChIKeyYIGBDBFVRXVMSP-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.36
Rot. Bonds3

About 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione

5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione (PubChem CID 90419144) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione
PubChem CID90419144
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione
SMILESCOc1ccc(Cn2[nH]c(=O)c(Br)cc2=O)cc1
InChIInChI=1S/C12H11BrN2O3/c1-18-9-4-2-8(3-5-9)7-15-11(16)6-10(13)12(17)14-15/h2-6H,7H2,1H3,(H,14,17)
InChIKeyYIGBDBFVRXVMSP-UHFFFAOYSA-N
XLogP1.36
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dibromo-1-[(4-methoxyphenyl)methyl]pyrrole-2,5-dione
CID 10761993
4-(hydroxymethyl)-2-[(4-methoxyphenyl)methyl]-1H-pyrazol-3-one
CID 115068928
5-bromo-3-[(4-methoxyphenyl)methyl]-1,6-dihydropyrimidin-2-one
CID 121437389
2-[(4-methoxyphenyl)methyl]-1,2-oxazol-3-one
CID 121218178
6-chloro-1,3-bis[(4-methoxyphenyl)methyl]pyrimidine-2,4-dione
CID 57423840
4-bromo-6-fluoro-3-[(4-methoxyphenyl)methyl]-1H-benzimidazol-2-one
CID 175994685
5-bromo-2-[(4-methoxyphenyl)methyl]-4-(methylamino)pyridazin-3-one
CID 46930441
5-methoxy-1-[(3,4,5-trimethoxyphenyl)methyl]-2H-indazol-3-one
CID 10521372
1-[(4-methoxyphenyl)methyl]-2-oxopyridine-4-carboxylic acid
CID 80502819
8-bromo-3-[(4-methoxyphenyl)methyl]-6-methyl-1H-quinazoline-2,4-dione
CID 176864839
7-bromo-1-[(4-methoxyphenyl)methyl]-3,4-dihydro-1,4-benzodiazepine-2,5-dione
CID 71183642
4-hydroxy-1-[(4-methoxyphenyl)methyl]pyridin-2-one
CID 54736914

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione?
The IUPAC name of 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione (CID 90419144) is 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione.
What is the SMILES notation for 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione?
The canonical SMILES for 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione is COc1ccc(Cn2[nH]c(=O)c(Br)cc2=O)cc1.
What is the InChIKey of 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione?
The InChIKey is YIGBDBFVRXVMSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c1-18-9-4-2-8(3-5-9)7-15-11(16)6-10(13)12(17)14-15/h2-6H,7H2,1H3,(H,14,17).
What are the key properties of 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione?
5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione has a molecular weight of 311.14 g/mol, XLogP of 1.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(4-methoxyphenyl)methyl]-1H-pyridazine-3,6-dione is sourced from PubChem (CID 90419144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).