2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

C13H15BrN4O — CID 114393483

IUPAC2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2ccc(N)cc2Br)c(=O)c1
InChIInChI=1S/C13H15BrN4O/c1-17(2)11-6-13(19)18(16-7-11)8-9-3-4-10(15)5-12(9)14/h3-7H,8,15H2,1-2H3
InChIKeyRZZIZUNBZGHTGS-UHFFFAOYSA-N
MW323.19 g/mol
LogP1.70
Rot. Bonds3

About 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 114393483) has the molecular formula C13H15BrN4O and a molecular weight of 323.19 g/mol. Its IUPAC name is 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID114393483
Molecular FormulaC13H15BrN4O
Molecular Weight323.19 g/mol
Exact Mass322.04
IUPAC Name2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2ccc(N)cc2Br)c(=O)c1
InChIInChI=1S/C13H15BrN4O/c1-17(2)11-6-13(19)18(16-7-11)8-9-3-4-10(15)5-12(9)14/h3-7H,8,15H2,1-2H3
InChIKeyRZZIZUNBZGHTGS-UHFFFAOYSA-N
XLogP1.70
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.19
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (CID 114393483) is 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(Cc2ccc(N)cc2Br)c(=O)c1.
What is the InChIKey of 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is RZZIZUNBZGHTGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O/c1-17(2)11-6-13(19)18(16-7-11)8-9-3-4-10(15)5-12(9)14/h3-7H,8,15H2,1-2H3.
What are the key properties of 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 323.19 g/mol, XLogP of 1.70, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 114393483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).