6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one

C20H12Cl2N2O4 — CID 70673718

IUPAC6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one
SMILESO=C1c2cc(Cl)ccc2C(O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H12Cl2N2O4/c21-13-6-8-16-15(10-13)19(25)23(20(16,26)12-4-2-1-3-5-12)18-9-7-14(24(27)28)11-17(18)22/h1-11,26H
InChIKeyBCYZNHMUUCJEPC-UHFFFAOYSA-N
MW415.23 g/mol
LogP4.76
Rot. Bonds3

About 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one

6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one (PubChem CID 70673718) has the molecular formula C20H12Cl2N2O4 and a molecular weight of 415.23 g/mol. Its IUPAC name is 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one.

Molecular Properties

Compound Name6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one
PubChem CID70673718
Molecular FormulaC20H12Cl2N2O4
Molecular Weight415.23 g/mol
Exact Mass414.02
IUPAC Name6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one
SMILESO=C1c2cc(Cl)ccc2C(O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C20H12Cl2N2O4/c21-13-6-8-16-15(10-13)19(25)23(20(16,26)12-4-2-1-3-5-12)18-9-7-14(24(27)28)11-17(18)22/h1-11,26H
InChIKeyBCYZNHMUUCJEPC-UHFFFAOYSA-N
XLogP4.76
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.23
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one?
The IUPAC name of 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one (CID 70673718) is 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one.
What is the SMILES notation for 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one?
The canonical SMILES for 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one is O=C1c2cc(Cl)ccc2C(O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one?
The InChIKey is BCYZNHMUUCJEPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2N2O4/c21-13-6-8-16-15(10-13)19(25)23(20(16,26)12-4-2-1-3-5-12)18-9-7-14(24(27)28)11-17(18)22/h1-11,26H.
What are the key properties of 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one?
6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one has a molecular weight of 415.23 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one is sourced from PubChem (CID 70673718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).