4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one

C11H9BrClN3O — CID 78948051

IUPAC4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-14-9-6-15-16-11(17)10(9)13/h1-4,6H,5H2,(H2,14,16,17)
InChIKeyADKYQPWTVHJSJV-UHFFFAOYSA-N
MW314.57 g/mol
LogP2.80
Rot. Bonds3

About 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one

4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one (PubChem CID 78948051) has the molecular formula C11H9BrClN3O and a molecular weight of 314.57 g/mol. Its IUPAC name is 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one.

Molecular Properties

Compound Name4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one
PubChem CID78948051
Molecular FormulaC11H9BrClN3O
Molecular Weight314.57 g/mol
Exact Mass312.96
IUPAC Name4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one
SMILESO=c1[nH]ncc(NCc2ccc(Br)cc2)c1Cl
InChIInChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-14-9-6-15-16-11(17)10(9)13/h1-4,6H,5H2,(H2,14,16,17)
InChIKeyADKYQPWTVHJSJV-UHFFFAOYSA-N
XLogP2.80
TPSA57.78 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.57
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one?
The IUPAC name of 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one (CID 78948051) is 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one.
What is the SMILES notation for 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one?
The canonical SMILES for 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one is O=c1[nH]ncc(NCc2ccc(Br)cc2)c1Cl.
What is the InChIKey of 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one?
The InChIKey is ADKYQPWTVHJSJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrClN3O/c12-8-3-1-7(2-4-8)5-14-9-6-15-16-11(17)10(9)13/h1-4,6H,5H2,(H2,14,16,17).
What are the key properties of 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one?
4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one has a molecular weight of 314.57 g/mol, XLogP of 2.80, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromophenyl)methylamino]-5-chloro-1H-pyridazin-6-one is sourced from PubChem (CID 78948051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).