3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one

C21H16N2O4 — CID 51349702

IUPAC3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-20-18-8-4-5-9-19(18)21(25,16-6-2-1-3-7-16)22(20)14-15-10-12-17(13-11-15)23(26)27/h1-13,25H,14H2
InChIKeyJHLRZXRFMVWOLS-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.44
Rot. Bonds4

About 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one

3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one (PubChem CID 51349702) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
PubChem CID51349702
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one
SMILESO=C1c2ccccc2C(O)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C21H16N2O4/c24-20-18-8-4-5-9-19(18)21(25,16-6-2-1-3-7-16)22(20)14-15-10-12-17(13-11-15)23(26)27/h1-13,25H,14H2
InChIKeyJHLRZXRFMVWOLS-UHFFFAOYSA-N
XLogP3.44
TPSA83.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.44
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

(3S)-3-hydroxy-2-(4-nitrophenyl)-3-phenylisoindol-1-one
CID 40548725
(3S)-3-(4-chlorophenyl)-3-[[1-(hydroxymethyl)cyclopropyl]methoxy]-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 51349847
(3S)-3-hydroxy-3-phenyl-2-(trimethylsilylmethyl)isoindol-1-one
CID 124628887
3-(4-chlorophenyl)-3-(3-hydroxy-2,2-dimethylpropoxy)-2-[(4-nitrophenyl)methyl]isoindol-1-one
CID 44595605
2-butyl-3-hydroxy-3-phenylisoindol-1-one
CID 4086644
3-(3H-benzimidazol-5-yl)-2-benzyl-3-hydroxyisoindol-1-one
CID 67044627
(3R)-3-hydroxy-2-methyl-3-phenylisoindol-1-one
CID 848840
2-(diethylamino)-3-hydroxy-3-phenylisoindol-1-one
CID 5121880
6-benzyl-7-hydroxy-7-phenylpyrrolo[3,4-b]pyridin-5-one
CID 14140488
[4-[[1-(4-chlorophenyl)-1-methyl-3-oxoisoindol-2-yl]methyl]phenyl] nitrate
CID 134463039
(3R)-2-benzyl-3-hydroxy-3-(1H-imidazol-2-yl)isoindol-1-one
CID 781996
1-benzyl-2-hydroxy-2-(2-nitrophenyl)indol-3-one
CID 101498457

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one?
The IUPAC name of 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one (CID 51349702) is 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one?
The canonical SMILES for 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one is O=C1c2ccccc2C(O)(c2ccccc2)N1Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one?
The InChIKey is JHLRZXRFMVWOLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c24-20-18-8-4-5-9-19(18)21(25,16-6-2-1-3-7-16)22(20)14-15-10-12-17(13-11-15)23(26)27/h1-13,25H,14H2.
What are the key properties of 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one?
3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one has a molecular weight of 360.37 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[(4-nitrophenyl)methyl]-3-phenylisoindol-1-one is sourced from PubChem (CID 51349702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).