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

C11H8BrF2N3O — CID 114166631

IUPAC6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
SMILESNc1ccc(=O)n(Cc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C11H8BrF2N3O/c12-7-1-2-8(13)6(11(7)14)5-17-10(18)4-3-9(15)16-17/h1-4H,5H2,(H2,15,16)
InChIKeyKHZLUKQBEYEWHK-UHFFFAOYSA-N
MW316.11 g/mol
LogP1.91
Rot. Bonds2

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

6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one (PubChem CID 114166631) has the molecular formula C11H8BrF2N3O and a molecular weight of 316.11 g/mol. Its IUPAC name is 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one.

Molecular Properties

Compound Name6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
PubChem CID114166631
Molecular FormulaC11H8BrF2N3O
Molecular Weight316.11 g/mol
Exact Mass314.98
IUPAC Name6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one
SMILESNc1ccc(=O)n(Cc2c(F)ccc(Br)c2F)n1
InChIInChI=1S/C11H8BrF2N3O/c12-7-1-2-8(13)6(11(7)14)5-17-10(18)4-3-9(15)16-17/h1-4H,5H2,(H2,15,16)
InChIKeyKHZLUKQBEYEWHK-UHFFFAOYSA-N
XLogP1.91
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.11
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(3-bromo-2,6-difluorophenyl)methyl]indazol-3-amine
CID 106270947
6-amino-2-[(4-bromophenyl)methyl]pyridazin-3-one
CID 116788391
2-[(3-bromo-2,6-difluorophenyl)methyl]-5-(dimethylamino)pyridazin-3-one
CID 106269647
1-[(3-bromo-2,6-difluorophenyl)methyl]imidazolidine-2,4-dione
CID 106266616
[2-[(3-bromo-2,6-difluorophenyl)methyl]-1,2,4-triazol-3-yl]methanol
CID 114166751
1-[(3-bromo-2,6-difluorophenyl)methyl]azocan-2-one
CID 106269349
1-[(3-bromo-2,6-difluorophenyl)methyl]indazole
CID 114166471
3-[(3-bromo-2,6-difluorophenyl)methyl]-6-chloro-5-iodopyrimidin-4-one
CID 106269509
1-[(3-bromo-2,6-difluorophenyl)methyl]-5-methylpyrazole-4-carboxylic acid
CID 106264462
3-[(3-bromo-2,6-difluorophenyl)methyl]-1-ethylpyrimidine-2,4-dione
CID 106269515
1-[(3-bromo-2,6-difluorophenyl)methyl]-3-chloropyrazin-2-one
CID 114166476
1-[(3-bromo-2,6-difluorophenyl)methyl]-4-ethylpiperazine-2,3-dione
CID 106269330

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one?
The IUPAC name of 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one (CID 114166631) is 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one.
What is the SMILES notation for 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one?
The canonical SMILES for 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one is Nc1ccc(=O)n(Cc2c(F)ccc(Br)c2F)n1.
What is the InChIKey of 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one?
The InChIKey is KHZLUKQBEYEWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrF2N3O/c12-7-1-2-8(13)6(11(7)14)5-17-10(18)4-3-9(15)16-17/h1-4H,5H2,(H2,15,16).
What are the key properties of 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one?
6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one has a molecular weight of 316.11 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-2-[(3-bromo-2,6-difluorophenyl)methyl]pyridazin-3-one is sourced from PubChem (CID 114166631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).