1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione

C19H13N3O3 — CID 18444343

IUPAC1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H13N3O3/c23-17-8-9-18(24)22(17)13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)19(25)21-20-16/h1-10H,11H2,(H,21,25)
InChIKeyOKOQVTWKOPFLQX-UHFFFAOYSA-N
MW331.33 g/mol
LogP1.94
Rot. Bonds3

About 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione

1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione (PubChem CID 18444343) has the molecular formula C19H13N3O3 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione.

Molecular Properties

Compound Name1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione
PubChem CID18444343
Molecular FormulaC19H13N3O3
Molecular Weight331.33 g/mol
Exact Mass331.10
IUPAC Name1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione
SMILESO=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1
InChIInChI=1S/C19H13N3O3/c23-17-8-9-18(24)22(17)13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)19(25)21-20-16/h1-10H,11H2,(H,21,25)
InChIKeyOKOQVTWKOPFLQX-UHFFFAOYSA-N
XLogP1.94
TPSA83.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione 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 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione?
The IUPAC name of 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione (CID 18444343) is 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione.
What is the SMILES notation for 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione?
The canonical SMILES for 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione is O=C1C=CC(=O)N1c1cccc(Cc2n[nH]c(=O)c3ccccc23)c1.
What is the InChIKey of 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione?
The InChIKey is OKOQVTWKOPFLQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13N3O3/c23-17-8-9-18(24)22(17)13-5-3-4-12(10-13)11-16-14-6-1-2-7-15(14)19(25)21-20-16/h1-10H,11H2,(H,21,25).
What are the key properties of 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione?
1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione has a molecular weight of 331.33 g/mol, XLogP of 1.94, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(4-oxo-3H-phthalazin-1-yl)methyl]phenyl]pyrrole-2,5-dione is sourced from PubChem (CID 18444343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).