4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one

C15H13N3O — CID 66897267

IUPAC4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
SMILESNc1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H13N3O/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(19)18-17-14/h1-8H,9,16H2,(H,18,19)
InChIKeyPJBBZWKKSCFNFZ-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.10
Rot. Bonds2

About 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one

4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one (PubChem CID 66897267) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
PubChem CID66897267
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
SMILESNc1ccccc1Cc1n[nH]c(=O)c2ccccc12
InChIInChI=1S/C15H13N3O/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(19)18-17-14/h1-8H,9,16H2,(H,18,19)
InChIKeyPJBBZWKKSCFNFZ-UHFFFAOYSA-N
XLogP2.10
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one?
The IUPAC name of 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one (CID 66897267) is 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one.
What is the SMILES notation for 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one?
The canonical SMILES for 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one is Nc1ccccc1Cc1n[nH]c(=O)c2ccccc12.
What is the InChIKey of 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one?
The InChIKey is PJBBZWKKSCFNFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c16-13-8-4-1-5-10(13)9-14-11-6-2-3-7-12(11)15(19)18-17-14/h1-8H,9,16H2,(H,18,19).
What are the key properties of 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one?
4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.10, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one is sourced from PubChem (CID 66897267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).