2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

C13H12BrF2N3O — CID 106269647

IUPAC2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2c(F)ccc(Br)c2F)c(=O)c1
InChIInChI=1S/C13H12BrF2N3O/c1-18(2)8-5-12(20)19(17-6-8)7-9-11(15)4-3-10(14)13(9)16/h3-6H,7H2,1-2H3
InChIKeyAOWYSPNUYVXNMT-UHFFFAOYSA-N
MW344.16 g/mol
LogP2.40
Rot. Bonds3

About 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one

2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (PubChem CID 106269647) has the molecular formula C13H12BrF2N3O and a molecular weight of 344.16 g/mol. Its IUPAC name is 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.

Molecular Properties

Compound Name2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
PubChem CID106269647
Molecular FormulaC13H12BrF2N3O
Molecular Weight344.16 g/mol
Exact Mass343.01
IUPAC Name2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
SMILESCN(C)c1cnn(Cc2c(F)ccc(Br)c2F)c(=O)c1
InChIInChI=1S/C13H12BrF2N3O/c1-18(2)8-5-12(20)19(17-6-8)7-9-11(15)4-3-10(14)13(9)16/h3-6H,7H2,1-2H3
InChIKeyAOWYSPNUYVXNMT-UHFFFAOYSA-N
XLogP2.40
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.16
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396882
2-[(3-bromothiophen-2-yl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114396887
2-[(4-amino-2-bromophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114393483
2-[(4-bromo-3-nitrophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 114395531
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
CID 114166631
1-[(3-bromo-2,6-difluorophenyl)methyl]indazole
CID 114166471
2-[(2-bromo-4-fluorophenyl)methyl]-5-[ethyl(methyl)amino]pyridazin-3-one
CID 114396929
5-(dimethylamino)-2-[(2S)-2-hydroxypropyl]pyridazin-3-one
CID 104920967
2-(3-aminopropyl)-5-(dimethylamino)pyridazin-3-one
CID 114393687
5-(dimethylamino)-2-[(3-methyl-4-pyridinyl)methyl]pyridazin-3-one
CID 29088974
2-(3-chloro-2-methylpropyl)-5-(dimethylamino)pyridazin-3-one
CID 114394227

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The IUPAC name of 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one (CID 106269647) is 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one.
What is the SMILES notation for 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The canonical SMILES for 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is CN(C)c1cnn(Cc2c(F)ccc(Br)c2F)c(=O)c1.
What is the InChIKey of 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
The InChIKey is AOWYSPNUYVXNMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF2N3O/c1-18(2)8-5-12(20)19(17-6-8)7-9-11(15)4-3-10(14)13(9)16/h3-6H,7H2,1-2H3.
What are the key properties of 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one?
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one has a molecular weight of 344.16 g/mol, XLogP of 2.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one is sourced from PubChem (CID 106269647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).