3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid

C9H12BrN3O3 — CID 122059457

IUPAC3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-12(4-3-7(14)15)6-5-11-13(2)9(16)8(6)10/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyLFZZVMGPLVVYRE-UHFFFAOYSA-N
MW290.12 g/mol
LogP0.45
Rot. Bonds4

About 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid

3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid (PubChem CID 122059457) has the molecular formula C9H12BrN3O3 and a molecular weight of 290.12 g/mol. Its IUPAC name is 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid
PubChem CID122059457
Molecular FormulaC9H12BrN3O3
Molecular Weight290.12 g/mol
Exact Mass289.01
IUPAC Name3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid
SMILESCN(CCC(=O)O)c1cnn(C)c(=O)c1Br
InChIInChI=1S/C9H12BrN3O3/c1-12(4-3-7(14)15)6-5-11-13(2)9(16)8(6)10/h5H,3-4H2,1-2H3,(H,14,15)
InChIKeyLFZZVMGPLVVYRE-UHFFFAOYSA-N
XLogP0.45
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.12
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid?
The IUPAC name of 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid (CID 122059457) is 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid.
What is the SMILES notation for 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid?
The canonical SMILES for 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid is CN(CCC(=O)O)c1cnn(C)c(=O)c1Br.
What is the InChIKey of 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid?
The InChIKey is LFZZVMGPLVVYRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrN3O3/c1-12(4-3-7(14)15)6-5-11-13(2)9(16)8(6)10/h5H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid?
3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid has a molecular weight of 290.12 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-bromo-1-methyl-6-oxopyridazin-4-yl)-methylamino]propanoic acid is sourced from PubChem (CID 122059457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).