2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid

C14H14BrN3O2 — CID 116971440

IUPAC2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(-c2ccccc2Br)nn1)C(=O)O
InChIInChI=1S/C14H14BrN3O2/c1-14(2,13(19)20)16-12-8-7-11(17-18-12)9-5-3-4-6-10(9)15/h3-8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyDOYADIRMHXYBBE-UHFFFAOYSA-N
MW336.19 g/mol
LogP3.18
Rot. Bonds4

About 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid

2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid (PubChem CID 116971440) has the molecular formula C14H14BrN3O2 and a molecular weight of 336.19 g/mol. Its IUPAC name is 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid
PubChem CID116971440
Molecular FormulaC14H14BrN3O2
Molecular Weight336.19 g/mol
Exact Mass335.03
IUPAC Name2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid
SMILESCC(C)(Nc1ccc(-c2ccccc2Br)nn1)C(=O)O
InChIInChI=1S/C14H14BrN3O2/c1-14(2,13(19)20)16-12-8-7-11(17-18-12)9-5-3-4-6-10(9)15/h3-8H,1-2H3,(H,16,18)(H,19,20)
InChIKeyDOYADIRMHXYBBE-UHFFFAOYSA-N
XLogP3.18
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.19
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid?
The IUPAC name of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid (CID 116971440) is 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid is CC(C)(Nc1ccc(-c2ccccc2Br)nn1)C(=O)O.
What is the InChIKey of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid?
The InChIKey is DOYADIRMHXYBBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O2/c1-14(2,13(19)20)16-12-8-7-11(17-18-12)9-5-3-4-6-10(9)15/h3-8H,1-2H3,(H,16,18)(H,19,20).
What are the key properties of 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid?
2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid has a molecular weight of 336.19 g/mol, XLogP of 3.18, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-bromophenyl)pyridazin-3-yl]amino]-2-methylpropanoic acid is sourced from PubChem (CID 116971440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).