2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one

C11H12BrN3OS — CID 114396887

IUPAC2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2sccc2Br)c(=O)c1
InChIInChI=1S/C11H12BrN3OS/c1-14(2)8-5-11(16)15(13-6-8)7-10-9(12)3-4-17-10/h3-6H,7H2,1-2H3
InChIKeySTIOVLSSEOWGPL-UHFFFAOYSA-N
MW314.21 g/mol
LogP2.18
Rot. Bonds3

About 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one

2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 114396887) has the molecular formula C11H12BrN3OS and a molecular weight of 314.21 g/mol. Its IUPAC name is 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID114396887
Molecular FormulaC11H12BrN3OS
Molecular Weight314.21 g/mol
Exact Mass312.99
IUPAC Name2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2sccc2Br)c(=O)c1
InChIInChI=1S/C11H12BrN3OS/c1-14(2)8-5-11(16)15(13-6-8)7-10-9(12)3-4-17-10/h3-6H,7H2,1-2H3
InChIKeySTIOVLSSEOWGPL-UHFFFAOYSA-N
XLogP2.18
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.21
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one (CID 114396887) is 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(Cc2sccc2Br)c(=O)c1.
What is the InChIKey of 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is STIOVLSSEOWGPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrN3OS/c1-14(2)8-5-11(16)15(13-6-8)7-10-9(12)3-4-17-10/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one?
2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 314.21 g/mol, XLogP of 2.18, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 114396887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).