4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one

C15H16Br2N2O — CID 31202795

IUPAC4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(Cn2ncc(Br)c(Br)c2=O)cc1
InChIInChI=1S/C15H16Br2N2O/c1-15(2,3)11-6-4-10(5-7-11)9-19-14(20)13(17)12(16)8-18-19/h4-8H,9H2,1-3H3
InChIKeyAOVKFVOAKSFKQN-UHFFFAOYSA-N
MW400.11 g/mol
LogP4.11
Rot. Bonds2

About 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one

4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one (PubChem CID 31202795) has the molecular formula C15H16Br2N2O and a molecular weight of 400.11 g/mol. Its IUPAC name is 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
PubChem CID31202795
Molecular FormulaC15H16Br2N2O
Molecular Weight400.11 g/mol
Exact Mass397.96
IUPAC Name4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one
SMILESCC(C)(C)c1ccc(Cn2ncc(Br)c(Br)c2=O)cc1
InChIInChI=1S/C15H16Br2N2O/c1-15(2,3)11-6-4-10(5-7-11)9-19-14(20)13(17)12(16)8-18-19/h4-8H,9H2,1-3H3
InChIKeyAOVKFVOAKSFKQN-UHFFFAOYSA-N
XLogP4.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.11
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one?
The IUPAC name of 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one (CID 31202795) is 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one?
The canonical SMILES for 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one is CC(C)(C)c1ccc(Cn2ncc(Br)c(Br)c2=O)cc1.
What is the InChIKey of 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one?
The InChIKey is AOVKFVOAKSFKQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2N2O/c1-15(2,3)11-6-4-10(5-7-11)9-19-14(20)13(17)12(16)8-18-19/h4-8H,9H2,1-3H3.
What are the key properties of 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one?
4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one has a molecular weight of 400.11 g/mol, XLogP of 4.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-2-[(4-tert-butylphenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 31202795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).