2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one

C12H12FN3O — CID 64768629

IUPAC2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)cc2N)n1
InChIInChI=1S/C12H12FN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3
InChIKeyMCSZVZCQCKHTRI-UHFFFAOYSA-N
MW233.25 g/mol
LogP1.32
Rot. Bonds2

About 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one

2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 64768629) has the molecular formula C12H12FN3O and a molecular weight of 233.25 g/mol. Its IUPAC name is 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
PubChem CID64768629
Molecular FormulaC12H12FN3O
Molecular Weight233.25 g/mol
Exact Mass233.10
IUPAC Name2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2ccc(F)cc2N)n1
InChIInChI=1S/C12H12FN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3
InChIKeyMCSZVZCQCKHTRI-UHFFFAOYSA-N
XLogP1.32
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.25
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one (CID 64768629) is 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2ccc(F)cc2N)n1.
What is the InChIKey of 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is MCSZVZCQCKHTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12FN3O/c1-8-2-5-12(17)16(15-8)7-9-3-4-10(13)6-11(9)14/h2-6H,7,14H2,1H3.
What are the key properties of 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one?
2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 233.25 g/mol, XLogP of 1.32, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-4-fluorophenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 64768629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).