2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol

C22H20N2O4 — CID 54497581

IUPAC2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCC1C=CC(c2ccccc2[N+](=O)[O-])c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C22H20N2O4/c1-14-11-12-17(16-9-5-6-10-18(16)24(27)28)20-19(14)21(25)23(22(20)26)13-15-7-3-2-4-8-15/h2-12,14,17,25-26H,13H2,1H3
InChIKeyYAFAYUYSCRKZGV-UHFFFAOYSA-N
MW376.41 g/mol
LogP4.66
Rot. Bonds4

About 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol

2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol (PubChem CID 54497581) has the molecular formula C22H20N2O4 and a molecular weight of 376.41 g/mol. Its IUPAC name is 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol
PubChem CID54497581
Molecular FormulaC22H20N2O4
Molecular Weight376.41 g/mol
Exact Mass376.14
IUPAC Name2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol
SMILESCC1C=CC(c2ccccc2[N+](=O)[O-])c2c1c(O)n(Cc1ccccc1)c2O
InChIInChI=1S/C22H20N2O4/c1-14-11-12-17(16-9-5-6-10-18(16)24(27)28)20-19(14)21(25)23(22(20)26)13-15-7-3-2-4-8-15/h2-12,14,17,25-26H,13H2,1H3
InChIKeyYAFAYUYSCRKZGV-UHFFFAOYSA-N
XLogP4.66
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.41
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1R,7R,8S,10R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-4-azatetracyclo[5.3.2.02,6.08,10]dodeca-2,5,11-triene-3,5-diol
CID 90812966
3-Hexyl-6-(3-nitrophenyl)-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91060313
4-[4-Nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91153151
2-[4-Nitro-3-(trifluoromethyl)phenyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91366161
(1S,7R)-4-[4-nitro-3-(trifluoromethyl)phenyl]-8-phenyl-4-azatricyclo[5.2.1.02,6]deca-2,5,8-triene-3,5-diol
CID 91434184
(1S,7R)-4-(4-fluoro-3-nitrophenyl)-4-azatricyclo[5.2.2.02,6]undeca-2,5,8-triene-3,5-diol
CID 91573352
1-methyl-3-[(Z)-2-nitrosoprop-1-enyl]indol-2-ol
CID 169448331
2-(1,2-Dimethyl-1H-indol-3-ylmethyl)-4-nitrophenol
CID 589530
3-Methyl-2-(4-nitro-phenyl)-1-propyl-1H-indole-5-ol
CID 20529108
1-Benzyl-3-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53727735
3-Benzyl-1-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53792675
4-(2-nitrophenyl)-7-phenyl-4,7-dihydro-2H-isoindole-1,3-diol
CID 53919911

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol (CID 54497581) is 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol is CC1C=CC(c2ccccc2[N+](=O)[O-])c2c1c(O)n(Cc1ccccc1)c2O.
What is the InChIKey of 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol?
The InChIKey is YAFAYUYSCRKZGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O4/c1-14-11-12-17(16-9-5-6-10-18(16)24(27)28)20-19(14)21(25)23(22(20)26)13-15-7-3-2-4-8-15/h2-12,14,17,25-26H,13H2,1H3.
What are the key properties of 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol?
2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol has a molecular weight of 376.41 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 54497581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).