2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid

C13H12BrN3O2 — CID 116971361

IUPAC2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid
SMILESCc1ccc(Br)cc1-c1ccc(NCC(=O)O)nn1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-3-9(14)6-10(8)11-4-5-12(17-16-11)15-7-13(18)19/h2-6H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyNDSQFVDTJZYIHV-UHFFFAOYSA-N
MW322.16 g/mol
LogP2.71
Rot. Bonds4

About 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid

2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid (PubChem CID 116971361) has the molecular formula C13H12BrN3O2 and a molecular weight of 322.16 g/mol. Its IUPAC name is 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid
PubChem CID116971361
Molecular FormulaC13H12BrN3O2
Molecular Weight322.16 g/mol
Exact Mass321.01
IUPAC Name2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid
SMILESCc1ccc(Br)cc1-c1ccc(NCC(=O)O)nn1
InChIInChI=1S/C13H12BrN3O2/c1-8-2-3-9(14)6-10(8)11-4-5-12(17-16-11)15-7-13(18)19/h2-6H,7H2,1H3,(H,15,17)(H,18,19)
InChIKeyNDSQFVDTJZYIHV-UHFFFAOYSA-N
XLogP2.71
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.16
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid?
The IUPAC name of 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid (CID 116971361) is 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid.
What is the SMILES notation for 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid?
The canonical SMILES for 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid is Cc1ccc(Br)cc1-c1ccc(NCC(=O)O)nn1.
What is the InChIKey of 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid?
The InChIKey is NDSQFVDTJZYIHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrN3O2/c1-8-2-3-9(14)6-10(8)11-4-5-12(17-16-11)15-7-13(18)19/h2-6H,7H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid?
2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid has a molecular weight of 322.16 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(5-bromo-2-methylphenyl)pyridazin-3-yl]amino]acetic acid is sourced from PubChem (CID 116971361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).