(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one

C20H14N2O4 — CID 40548725

IUPAC(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2[C@@](O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O4/c23-19-17-8-4-5-9-18(17)20(24,14-6-2-1-3-7-14)21(19)15-10-12-16(13-11-15)22(25)26/h1-13,24H/t20-/m0/s1
InChIKeyIVOQZIOOZAQGGT-FQEVSTJZSA-N
MW346.34 g/mol
LogP3.45
Rot. Bonds3

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

(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one (PubChem CID 40548725) has the molecular formula C20H14N2O4 and a molecular weight of 346.34 g/mol. Its IUPAC name is (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one.

Molecular Properties

Compound Name(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
PubChem CID40548725
Molecular FormulaC20H14N2O4
Molecular Weight346.34 g/mol
Exact Mass346.10
IUPAC Name(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2[C@@](O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C20H14N2O4/c23-19-17-8-4-5-9-18(17)20(24,14-6-2-1-3-7-14)21(19)15-10-12-16(13-11-15)22(25)26/h1-13,24H/t20-/m0/s1
InChIKeyIVOQZIOOZAQGGT-FQEVSTJZSA-N
XLogP3.45
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.34
LogP ≤ 53.45
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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Related Compounds

3-hydroxy-2-(4-iodophenyl)-3-phenylisoindol-1-one
CID 4247568
(3R)-3-hydroxy-2-(4-methylphenyl)-3-phenylisoindol-1-one
CID 7000102
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
CID 51349702
6-chloro-2-(2-chloro-4-nitrophenyl)-3-hydroxy-3-phenylisoindol-1-one
CID 70673718
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
3-(3,4-dihydro-2H-1,4-benzoxazin-6-yl)-3-hydroxy-2-(3-nitrophenyl)isoindol-1-one
CID 69270953
2-(diethylamino)-3-hydroxy-3-phenylisoindol-1-one
CID 5121880
5-hydroxy-4,4,5-trimethyl-1-(4-nitrophenyl)pyrrolidin-2-one
CID 23263783
3-(9H-fluoren-1-yl)-3-hydroxy-2-phenylisoindol-1-one
CID 71327705
5-methyl-2-(4-nitrophenyl)-3-phenyl-4H-pyrazol-3-ol
CID 86185538
10-(4-nitrophenyl)spiro[acridine-9,9'-fluorene]
CID 143268859
(3R)-3-methyl-1-(4-nitrophenyl)-3-phenyl-4-sulfanylideneazetidin-2-one
CID 139037539

Frequently Asked Questions

What is the IUPAC name of (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one?
The IUPAC name of (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one (CID 40548725) is (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one.
What is the SMILES notation for (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one?
The canonical SMILES for (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one is O=C1c2ccccc2[C@@](O)(c2ccccc2)N1c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one?
The InChIKey is IVOQZIOOZAQGGT-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H14N2O4/c23-19-17-8-4-5-9-18(17)20(24,14-6-2-1-3-7-14)21(19)15-10-12-16(13-11-15)22(25)26/h1-13,24H/t20-/m0/s1.
What are the key properties of (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one?
(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one has a molecular weight of 346.34 g/mol, XLogP of 3.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one is sourced from PubChem (CID 40548725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).