7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one

C15H8F3N3O4 — CID 22079268

IUPAC7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccc(OC(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)25-10-3-1-2-8(6-10)13-11-5-4-9(21(23)24)7-12(11)14(22)20-19-13/h1-7H,(H,20,22)
InChIKeyDOIZBWISDSIVBZ-UHFFFAOYSA-N
MW351.24 g/mol
LogP3.40
Rot. Bonds3

About 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one

7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one (PubChem CID 22079268) has the molecular formula C15H8F3N3O4 and a molecular weight of 351.24 g/mol. Its IUPAC name is 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one.

Molecular Properties

Compound Name7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
PubChem CID22079268
Molecular FormulaC15H8F3N3O4
Molecular Weight351.24 g/mol
Exact Mass351.05
IUPAC Name7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one
SMILESO=c1[nH]nc(-c2cccc(OC(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C15H8F3N3O4/c16-15(17,18)25-10-3-1-2-8(6-10)13-11-5-4-9(21(23)24)7-12(11)14(22)20-19-13/h1-7H,(H,20,22)
InChIKeyDOIZBWISDSIVBZ-UHFFFAOYSA-N
XLogP3.40
TPSA98.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one 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 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one?
The IUPAC name of 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one (CID 22079268) is 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one.
What is the SMILES notation for 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one?
The canonical SMILES for 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one is O=c1[nH]nc(-c2cccc(OC(F)(F)F)c2)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one?
The InChIKey is DOIZBWISDSIVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8F3N3O4/c16-15(17,18)25-10-3-1-2-8(6-10)13-11-5-4-9(21(23)24)7-12(11)14(22)20-19-13/h1-7H,(H,20,22).
What are the key properties of 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one?
7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one has a molecular weight of 351.24 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-nitro-4-[3-(trifluoromethoxy)phenyl]-2H-phthalazin-1-one is sourced from PubChem (CID 22079268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).