4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one

C15H13N3O — CID 662720

IUPAC4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N
InChIInChI=1S/C15H13N3O/c1-9-6-7-10(8-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,16H2,1H3,(H,18,19)
InChIKeyUYUAAZLOVVWDQP-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.48
Rot. Bonds1

About 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one

4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one (PubChem CID 662720) has the molecular formula C15H13N3O and a molecular weight of 251.29 g/mol. Its IUPAC name is 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
PubChem CID662720
Molecular FormulaC15H13N3O
Molecular Weight251.29 g/mol
Exact Mass251.11
IUPAC Name4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
SMILESCc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N
InChIInChI=1S/C15H13N3O/c1-9-6-7-10(8-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,16H2,1H3,(H,18,19)
InChIKeyUYUAAZLOVVWDQP-UHFFFAOYSA-N
XLogP2.48
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.48
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-(3-amino-4-methylphenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one (CID 662720) is 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one is Cc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N.
What is the InChIKey of 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one?
The InChIKey is UYUAAZLOVVWDQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O/c1-9-6-7-10(8-13(9)16)14-11-4-2-3-5-12(11)15(19)18-17-14/h2-8H,16H2,1H3,(H,18,19).
What are the key properties of 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one?
4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one has a molecular weight of 251.29 g/mol, XLogP of 2.48, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 662720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).