7-amino-4H-phthalazin-1-one

C8H7N3O — CID 69152645

IUPAC7-amino-4H-phthalazin-1-one
SMILESC1C2=C(C=C(C=C2)N)C(=O)N=N1
InChIInChI=1S/C8H7N3O/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-3H,4,9H2
InChIKeyQFQJIIDTSKDUOD-UHFFFAOYSA-N
MW161.16 g/mol
LogP0.90
Rot. Bonds

About 7-amino-4H-phthalazin-1-one

7-amino-4H-phthalazin-1-one (PubChem CID 69152645) has the molecular formula C8H7N3O and a molecular weight of 161.16 g/mol. Its IUPAC name is 7-amino-4H-phthalazin-1-one.

Molecular Properties

Compound Name7-amino-4H-phthalazin-1-one
PubChem CID69152645
Molecular FormulaC8H7N3O
Molecular Weight161.16 g/mol
Exact Mass161.06
IUPAC Name7-amino-4H-phthalazin-1-one
SMILESC1C2=C(C=C(C=C2)N)C(=O)N=N1
InChIInChI=1S/C8H7N3O/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-3H,4,9H2
InChIKeyQFQJIIDTSKDUOD-UHFFFAOYSA-N
XLogP0.90
TPSA67.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity226

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 50.90
H-Bond Donors ≤ 51
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 7-amino-4H-phthalazin-1-one?
The IUPAC name of 7-amino-4H-phthalazin-1-one (CID 69152645) is 7-amino-4H-phthalazin-1-one.
What is the SMILES notation for 7-amino-4H-phthalazin-1-one?
The canonical SMILES for 7-amino-4H-phthalazin-1-one is C1C2=C(C=C(C=C2)N)C(=O)N=N1.
What is the InChIKey of 7-amino-4H-phthalazin-1-one?
The InChIKey is QFQJIIDTSKDUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3O/c9-6-2-1-5-4-10-11-8(12)7(5)3-6/h1-3H,4,9H2.
What are the key properties of 7-amino-4H-phthalazin-1-one?
7-amino-4H-phthalazin-1-one has a molecular weight of 161.16 g/mol, XLogP of 0.90, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-amino-4H-phthalazin-1-one is sourced from PubChem (CID 69152645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).