4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one

C9H8Br2N4O — CID 115684690

IUPAC4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one
SMILESCn1cncc1Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H8Br2N4O/c1-14-5-12-2-6(14)4-15-9(16)8(11)7(10)3-13-15/h2-3,5H,4H2,1H3
InChIKeyYBIUXASDUYMMPG-UHFFFAOYSA-N
MW348.00 g/mol
LogP1.55
Rot. Bonds2

About 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one

4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one (PubChem CID 115684690) has the molecular formula C9H8Br2N4O and a molecular weight of 348.00 g/mol. Its IUPAC name is 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one
PubChem CID115684690
Molecular FormulaC9H8Br2N4O
Molecular Weight348.00 g/mol
Exact Mass345.91
IUPAC Name4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one
SMILESCn1cncc1Cn1ncc(Br)c(Br)c1=O
InChIInChI=1S/C9H8Br2N4O/c1-14-5-12-2-6(14)4-15-9(16)8(11)7(10)3-13-15/h2-3,5H,4H2,1H3
InChIKeyYBIUXASDUYMMPG-UHFFFAOYSA-N
XLogP1.55
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.00
LogP ≤ 51.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one (CID 115684690) is 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one is Cn1cncc1Cn1ncc(Br)c(Br)c1=O.
What is the InChIKey of 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one?
The InChIKey is YBIUXASDUYMMPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2N4O/c1-14-5-12-2-6(14)4-15-9(16)8(11)7(10)3-13-15/h2-3,5H,4H2,1H3.
What are the key properties of 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one?
4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one has a molecular weight of 348.00 g/mol, XLogP of 1.55, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(3-methylimidazol-4-yl)methyl]pyridazin-3-one is sourced from PubChem (CID 115684690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).