2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid

C11H16ClN3O2 — CID 115430117

IUPAC2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc(Cl)nn1)C(=O)O
InChIInChI=1S/C11H16ClN3O2/c1-3-11(4-2,10(16)17)7-13-9-6-5-8(12)14-15-9/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyFVWTYGXZMCTFRJ-UHFFFAOYSA-N
MW257.72 g/mol
LogP2.43
Rot. Bonds6

About 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid

2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid (PubChem CID 115430117) has the molecular formula C11H16ClN3O2 and a molecular weight of 257.72 g/mol. Its IUPAC name is 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid.

Molecular Properties

Compound Name2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
PubChem CID115430117
Molecular FormulaC11H16ClN3O2
Molecular Weight257.72 g/mol
Exact Mass257.09
IUPAC Name2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid
SMILESCCC(CC)(CNc1ccc(Cl)nn1)C(=O)O
InChIInChI=1S/C11H16ClN3O2/c1-3-11(4-2,10(16)17)7-13-9-6-5-8(12)14-15-9/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17)
InChIKeyFVWTYGXZMCTFRJ-UHFFFAOYSA-N
XLogP2.43
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid?
The IUPAC name of 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid (CID 115430117) is 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid.
What is the SMILES notation for 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid?
The canonical SMILES for 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid is CCC(CC)(CNc1ccc(Cl)nn1)C(=O)O.
What is the InChIKey of 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid?
The InChIKey is FVWTYGXZMCTFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClN3O2/c1-3-11(4-2,10(16)17)7-13-9-6-5-8(12)14-15-9/h5-6H,3-4,7H2,1-2H3,(H,13,15)(H,16,17).
What are the key properties of 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid?
2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid has a molecular weight of 257.72 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(6-chloropyridazin-3-yl)amino]methyl]-2-ethylbutanoic acid is sourced from PubChem (CID 115430117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).