2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

C11H11BrN2O2S — CID 63271134

IUPAC2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(Br)cs2)[nH]c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-6-7(2)11(16)14(13-10(6)15)4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H,13,15)
InChIKeyMGQBCAYRQGSKGL-UHFFFAOYSA-N
MW315.19 g/mol
LogP2.03
Rot. Bonds2

About 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione

2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (PubChem CID 63271134) has the molecular formula C11H11BrN2O2S and a molecular weight of 315.19 g/mol. Its IUPAC name is 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.

Molecular Properties

Compound Name2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
PubChem CID63271134
Molecular FormulaC11H11BrN2O2S
Molecular Weight315.19 g/mol
Exact Mass313.97
IUPAC Name2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione
SMILESCc1c(C)c(=O)n(Cc2cc(Br)cs2)[nH]c1=O
InChIInChI=1S/C11H11BrN2O2S/c1-6-7(2)11(16)14(13-10(6)15)4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H,13,15)
InChIKeyMGQBCAYRQGSKGL-UHFFFAOYSA-N
XLogP2.03
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.19
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The IUPAC name of 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione (CID 63271134) is 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione.
What is the SMILES notation for 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The canonical SMILES for 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is Cc1c(C)c(=O)n(Cc2cc(Br)cs2)[nH]c1=O.
What is the InChIKey of 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
The InChIKey is MGQBCAYRQGSKGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrN2O2S/c1-6-7(2)11(16)14(13-10(6)15)4-9-3-8(12)5-17-9/h3,5H,4H2,1-2H3,(H,13,15).
What are the key properties of 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione?
2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione has a molecular weight of 315.19 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromothiophen-2-yl)methyl]-4,5-dimethyl-1H-pyridazine-3,6-dione is sourced from PubChem (CID 63271134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).