2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one

C12H12ClN3O — CID 62922692

IUPAC2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2cc(N)ccc2Cl)n1
InChIInChI=1S/C12H12ClN3O/c1-8-2-5-12(17)16(15-8)7-9-6-10(14)3-4-11(9)13/h2-6H,7,14H2,1H3
InChIKeyKDKVFJVNDVYGEB-UHFFFAOYSA-N
MW249.70 g/mol
LogP1.84
Rot. Bonds2

About 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one

2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one (PubChem CID 62922692) has the molecular formula C12H12ClN3O and a molecular weight of 249.70 g/mol. Its IUPAC name is 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one.

Molecular Properties

Compound Name2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one
PubChem CID62922692
Molecular FormulaC12H12ClN3O
Molecular Weight249.70 g/mol
Exact Mass249.07
IUPAC Name2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one
SMILESCc1ccc(=O)n(Cc2cc(N)ccc2Cl)n1
InChIInChI=1S/C12H12ClN3O/c1-8-2-5-12(17)16(15-8)7-9-6-10(14)3-4-11(9)13/h2-6H,7,14H2,1H3
InChIKeyKDKVFJVNDVYGEB-UHFFFAOYSA-N
XLogP1.84
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.70
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The IUPAC name of 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one (CID 62922692) is 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one.
What is the SMILES notation for 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The canonical SMILES for 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one is Cc1ccc(=O)n(Cc2cc(N)ccc2Cl)n1.
What is the InChIKey of 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one?
The InChIKey is KDKVFJVNDVYGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O/c1-8-2-5-12(17)16(15-8)7-9-6-10(14)3-4-11(9)13/h2-6H,7,14H2,1H3.
What are the key properties of 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one?
2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one has a molecular weight of 249.70 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-amino-2-chlorophenyl)methyl]-6-methylpyridazin-3-one is sourced from PubChem (CID 62922692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).