2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one

C13H13N4O2+ — CID 173165638

IUPAC2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one
SMILESCc1[nH]c2cnn(OCc3ccccc3)c(=O)c2[nH+]1
InChIInChI=1S/C13H12N4O2/c1-9-15-11-7-14-17(13(18)12(11)16-9)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)/p+1
InChIKeyMZRJHBBLPNEDIE-UHFFFAOYSA-O
MW257.27 g/mol
LogP0.48
Rot. Bonds3

About 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one

2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one (PubChem CID 173165638) has the molecular formula C13H13N4O2+ and a molecular weight of 257.27 g/mol. Its IUPAC name is 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one.

Molecular Properties

Compound Name2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one
PubChem CID173165638
Molecular FormulaC13H13N4O2+
Molecular Weight257.27 g/mol
Exact Mass257.10
IUPAC Name2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one
SMILESCc1[nH]c2cnn(OCc3ccccc3)c(=O)c2[nH+]1
InChIInChI=1S/C13H12N4O2/c1-9-15-11-7-14-17(13(18)12(11)16-9)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)/p+1
InChIKeyMZRJHBBLPNEDIE-UHFFFAOYSA-O
XLogP0.48
TPSA74.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.27
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one?
The IUPAC name of 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one (CID 173165638) is 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one.
What is the SMILES notation for 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one?
The canonical SMILES for 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one is Cc1[nH]c2cnn(OCc3ccccc3)c(=O)c2[nH+]1.
What is the InChIKey of 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one?
The InChIKey is MZRJHBBLPNEDIE-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H12N4O2/c1-9-15-11-7-14-17(13(18)12(11)16-9)19-8-10-5-3-2-4-6-10/h2-7H,8H2,1H3,(H,15,16)/p+1.
What are the key properties of 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one?
2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one has a molecular weight of 257.27 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-phenylmethoxy-1H-imidazo[4,5-d]pyridazin-3-ium-4-one is sourced from PubChem (CID 173165638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).