2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol

C12H12BrN3O — CID 106894985

IUPAC2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCc2cccnn2)cc1Br
InChIInChI=1S/C12H12BrN3O/c13-11-6-9(3-4-12(11)17)7-14-8-10-2-1-5-15-16-10/h1-6,14,17H,7-8H2
InChIKeyAYGNHRZQJXFHRB-UHFFFAOYSA-N
MW294.15 g/mol
LogP2.23
Rot. Bonds4

About 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol

2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol (PubChem CID 106894985) has the molecular formula C12H12BrN3O and a molecular weight of 294.15 g/mol. Its IUPAC name is 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol.

Molecular Properties

Compound Name2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol
PubChem CID106894985
Molecular FormulaC12H12BrN3O
Molecular Weight294.15 g/mol
Exact Mass293.02
IUPAC Name2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol
SMILESOc1ccc(CNCc2cccnn2)cc1Br
InChIInChI=1S/C12H12BrN3O/c13-11-6-9(3-4-12(11)17)7-14-8-10-2-1-5-15-16-10/h1-6,14,17H,7-8H2
InChIKeyAYGNHRZQJXFHRB-UHFFFAOYSA-N
XLogP2.23
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.15
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol?
The IUPAC name of 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol (CID 106894985) is 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol.
What is the SMILES notation for 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol?
The canonical SMILES for 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol is Oc1ccc(CNCc2cccnn2)cc1Br.
What is the InChIKey of 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol?
The InChIKey is AYGNHRZQJXFHRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrN3O/c13-11-6-9(3-4-12(11)17)7-14-8-10-2-1-5-15-16-10/h1-6,14,17H,7-8H2.
What are the key properties of 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol?
2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol has a molecular weight of 294.15 g/mol, XLogP of 2.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-4-[(pyridazin-3-ylmethylamino)methyl]phenol is sourced from PubChem (CID 106894985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).