2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one

C20H12ClN3O3 — CID 69162344

IUPAC2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClN3O3/c21-14-10-11-17(18(12-14)24(26)27)23-20(25)16-9-5-4-8-15(16)19(22-23)13-6-2-1-3-7-13/h1-12H
InChIKeyUGZNYEBBFOOTIR-UHFFFAOYSA-N
MW377.79 g/mol
LogP4.61
Rot. Bonds3

About 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one

2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one (PubChem CID 69162344) has the molecular formula C20H12ClN3O3 and a molecular weight of 377.79 g/mol. Its IUPAC name is 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one.

Molecular Properties

Compound Name2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
PubChem CID69162344
Molecular FormulaC20H12ClN3O3
Molecular Weight377.79 g/mol
Exact Mass377.06
IUPAC Name2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one
SMILESO=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C20H12ClN3O3/c21-14-10-11-17(18(12-14)24(26)27)23-20(25)16-9-5-4-8-15(16)19(22-23)13-6-2-1-3-7-13/h1-12H
InChIKeyUGZNYEBBFOOTIR-UHFFFAOYSA-N
XLogP4.61
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.79
LogP ≤ 54.61
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one?
The IUPAC name of 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one (CID 69162344) is 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one.
What is the SMILES notation for 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one?
The canonical SMILES for 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one is O=c1c2ccccc2c(-c2ccccc2)nn1-c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one?
The InChIKey is UGZNYEBBFOOTIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3O3/c21-14-10-11-17(18(12-14)24(26)27)23-20(25)16-9-5-4-8-15(16)19(22-23)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one?
2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one has a molecular weight of 377.79 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-nitrophenyl)-4-phenylphthalazin-1-one is sourced from PubChem (CID 69162344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).