4-(3,4-diaminophenyl)-2H-phthalazin-1-one

C14H12N4O — CID 677574

IUPAC4-(3,4-diaminophenyl)-2H-phthalazin-1-one
SMILESNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N
InChIInChI=1S/C14H12N4O/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,15-16H2,(H,18,19)
InChIKeyYEICHOBCEQKGNQ-UHFFFAOYSA-N
MW252.28 g/mol
LogP1.75
Rot. Bonds1

About 4-(3,4-diaminophenyl)-2H-phthalazin-1-one

4-(3,4-diaminophenyl)-2H-phthalazin-1-one (PubChem CID 677574) has the molecular formula C14H12N4O and a molecular weight of 252.28 g/mol. Its IUPAC name is 4-(3,4-diaminophenyl)-2H-phthalazin-1-one.

Molecular Properties

Compound Name4-(3,4-diaminophenyl)-2H-phthalazin-1-one
PubChem CID677574
Molecular FormulaC14H12N4O
Molecular Weight252.28 g/mol
Exact Mass252.10
IUPAC Name4-(3,4-diaminophenyl)-2H-phthalazin-1-one
SMILESNc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N
InChIInChI=1S/C14H12N4O/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,15-16H2,(H,18,19)
InChIKeyYEICHOBCEQKGNQ-UHFFFAOYSA-N
XLogP1.75
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.28
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N'-[1-(3-aminophenyl)ethylidene]-4-biphenylcarbohydrazide
CID 9585243
4-(3-amino-4-methylphenyl)-2H-phthalazin-1-one
CID 662720
2-((4-Acetylphenyl)hydrazinylidene)-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 5823908
4-[(2-aminophenyl)methyl]-2H-phthalazin-1-one
CID 66897267
Benzo(h)cinnolin-3(2H)-one, 4,4a,5,6-tetrahydro-8-amino-, (+-)-
CID 13603301
2-[2-(4-Acetylphenyl)diazenyl]-2-(3,4-dihydro-3,3-dimethyl-1(2H)-isoquinolinylidene)acetamide
CID 3429861
N-[(E)-1-phenylethylideneamino]-3-[(2E)-2-(1-phenylethylidene)hydrazinyl]benzamide
CID 9663424
N-(3-((4-oxo-3,4-dihydrophthalazin-1-yl)methyl)phenyl)acetamide
CID 44401997
Zinc00493033
CID 910146
Bbr 1513
CID 219044
(2Z)-2-[(4-acetylphenyl)hydrazinylidene]-2-(3,3-dimethyl-4H-isoquinolin-1-yl)acetamide
CID 5721207
N-[(E)-1-(4-aminophenyl)ethylideneamino]-3-iodobenzamide
CID 164628517

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-diaminophenyl)-2H-phthalazin-1-one?
The IUPAC name of 4-(3,4-diaminophenyl)-2H-phthalazin-1-one (CID 677574) is 4-(3,4-diaminophenyl)-2H-phthalazin-1-one.
What is the SMILES notation for 4-(3,4-diaminophenyl)-2H-phthalazin-1-one?
The canonical SMILES for 4-(3,4-diaminophenyl)-2H-phthalazin-1-one is Nc1ccc(-c2n[nH]c(=O)c3ccccc23)cc1N.
What is the InChIKey of 4-(3,4-diaminophenyl)-2H-phthalazin-1-one?
The InChIKey is YEICHOBCEQKGNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O/c15-11-6-5-8(7-12(11)16)13-9-3-1-2-4-10(9)14(19)18-17-13/h1-7H,15-16H2,(H,18,19).
What are the key properties of 4-(3,4-diaminophenyl)-2H-phthalazin-1-one?
4-(3,4-diaminophenyl)-2H-phthalazin-1-one has a molecular weight of 252.28 g/mol, XLogP of 1.75, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-diaminophenyl)-2H-phthalazin-1-one is sourced from PubChem (CID 677574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).