2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol

C16H16N2O4 — CID 57210936

IUPAC2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(c1ccc([N+](=O)[O-])cc1)n1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C16H16N2O4/c1-10(11-6-8-12(9-7-11)18(21)22)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-10,19-20H,4-5H2,1H3
InChIKeyUTFQDIASWAEDSO-UHFFFAOYSA-N
MW300.31 g/mol
LogP3.07
Rot. Bonds3

About 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol

2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol (PubChem CID 57210936) has the molecular formula C16H16N2O4 and a molecular weight of 300.31 g/mol. Its IUPAC name is 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol.

Molecular Properties

Compound Name2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol
PubChem CID57210936
Molecular FormulaC16H16N2O4
Molecular Weight300.31 g/mol
Exact Mass300.11
IUPAC Name2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol
SMILESCC(c1ccc([N+](=O)[O-])cc1)n1c(O)c2c(c1O)CC=CC2
InChIInChI=1S/C16H16N2O4/c1-10(11-6-8-12(9-7-11)18(21)22)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-10,19-20H,4-5H2,1H3
InChIKeyUTFQDIASWAEDSO-UHFFFAOYSA-N
XLogP3.07
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.31
LogP ≤ 53.07
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

[1-Benzyl-2,5-dimethyl-4-(4-nitrophenyl)pyrrol-3-yl]methanol
CID 57403125
2-(2-Fluoro-5-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 54264648
5,6-Dimethyl-2-[4-(trifluoromethyl)phenyl]-4,7-dihydroisoindole-1,3-diol
CID 90922917
2-(4-Fluoro-3-nitrophenyl)-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 91035226
3-Hexyl-6-(3-nitrophenyl)-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91060313
1-[2-(3-Methyl-3-phenylcyclobutyl)-2-nitrosoethyl]pyrrole-2,5-diol
CID 90824893
2-Phenyl-4,7-dihydroisoindole-1,3-diol
CID 12842419
1-Benzyl-3-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53727735
1-[3-[4-(3,4-Dimethylphenyl)piperazin-1-yl]propyl]pyrrole-2,5-diol
CID 53766109
3-Benzyl-1-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53792675
5-Methyl-2-(2-methylphenyl)-4,7-dihydroisoindole-1,3-diol
CID 53838339
3-Benzyl-6-nitro-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53846108

Frequently Asked Questions

What is the IUPAC name of 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol?
The IUPAC name of 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol (CID 57210936) is 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol.
What is the SMILES notation for 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol?
The canonical SMILES for 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol is CC(c1ccc([N+](=O)[O-])cc1)n1c(O)c2c(c1O)CC=CC2.
What is the InChIKey of 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol?
The InChIKey is UTFQDIASWAEDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4/c1-10(11-6-8-12(9-7-11)18(21)22)17-15(19)13-4-2-3-5-14(13)16(17)20/h2-3,6-10,19-20H,4-5H2,1H3.
What are the key properties of 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol?
2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol has a molecular weight of 300.31 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(4-nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol is sourced from PubChem (CID 57210936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).