7-amino-2-benzylphthalazin-1-one

C15H13N3O — CID 22180586

IUPAC7-amino-2-benzylphthalazin-1-one
SMILESNc1ccc2cnn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C15H13N3O/c16-13-7-6-12-9-17-18(15(19)14(12)8-13)10-11-4-2-1-3-5-11/h1-9H,10,16H2
InChIKeyRYCRUETZPMOWHV-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.03
Rot. Bonds2

About 7-amino-2-benzylphthalazin-1-one

7-amino-2-benzylphthalazin-1-one (PubChem CID 22180586) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 7-amino-2-benzylphthalazin-1-one.

Molecular Properties

Compound Name7-amino-2-benzylphthalazin-1-one
PubChem CID22180586
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name7-amino-2-benzylphthalazin-1-one
SMILESNc1ccc2cnn(Cc3ccccc3)c(=O)c2c1
InChIInChI=1S/C15H13N3O/c16-13-7-6-12-9-17-18(15(19)14(12)8-13)10-11-4-2-1-3-5-11/h1-9H,10,16H2
InChIKeyRYCRUETZPMOWHV-UHFFFAOYSA-N
XLogP2.03
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 7-amino-2-benzylphthalazin-1-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 7-amino-2-benzylphthalazin-1-one?
The IUPAC name of 7-amino-2-benzylphthalazin-1-one (CID 22180586) is 7-amino-2-benzylphthalazin-1-one.
What is the SMILES notation for 7-amino-2-benzylphthalazin-1-one?
The canonical SMILES for 7-amino-2-benzylphthalazin-1-one is Nc1ccc2cnn(Cc3ccccc3)c(=O)c2c1.
What is the InChIKey of 7-amino-2-benzylphthalazin-1-one?
The InChIKey is RYCRUETZPMOWHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-13-7-6-12-9-17-18(15(19)14(12)8-13)10-11-4-2-1-3-5-11/h1-9H,10,16H2.
What are the key properties of 7-amino-2-benzylphthalazin-1-one?
7-amino-2-benzylphthalazin-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-2-benzylphthalazin-1-one is sourced from PubChem (CID 22180586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).