2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

C20H14N2O6 — CID 19577362

IUPAC2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1CCO
InChIInChI=1S/C20H14N2O6/c23-11-10-21-19(24)13-5-3-4-12-16(9-8-14(18(12)13)20(21)25)28-17-7-2-1-6-15(17)22(26)27/h1-9,23H,10-11H2
InChIKeyPIRYEQCEEVELME-UHFFFAOYSA-N
MW378.34 g/mol
LogP3.13
Rot. Bonds5

About 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione

2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (PubChem CID 19577362) has the molecular formula C20H14N2O6 and a molecular weight of 378.34 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
PubChem CID19577362
Molecular FormulaC20H14N2O6
Molecular Weight378.34 g/mol
Exact Mass378.09
IUPAC Name2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1CCO
InChIInChI=1S/C20H14N2O6/c23-11-10-21-19(24)13-5-3-4-12-16(9-8-14(18(12)13)20(21)25)28-17-7-2-1-6-15(17)22(26)27/h1-9,23H,10-11H2
InChIKeyPIRYEQCEEVELME-UHFFFAOYSA-N
XLogP3.13
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.34
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554
2-[2,6-di(propan-2-yl)phenyl]-6-(4-hydroxy-2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione
CID 118670345
[2-(2-nitrophenoxy)phenyl]methanol
CID 54915252
2-[5-(2-nitrophenoxy)pentyl]isoindole-1,3-dione
CID 90431397
8-(4-bromo-2-nitrophenoxy)-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 164906713
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-[2-(dimethylamino)ethyl]-6-phenoxybenzo[de]isoquinoline-1,3-dione
CID 102447581
6-chloro-2-(2-hydroxyethyl)benzo[de]isoquinoline-1,3-dione;8-chloro-3-oxatricyclo[7.3.1.05,13]trideca-1(12),5(13),6,8,10-pentaene-2,4-dione
CID 163733267
N-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl]-N-(2-methoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 3520660
2-butyl-4-(2,4-dinitrophenoxy)isoindole-1,3-dione
CID 132555307

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione (CID 19577362) is 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(Oc4ccccc4[N+](=O)[O-])ccc(c23)C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
The InChIKey is PIRYEQCEEVELME-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6/c23-11-10-21-19(24)13-5-3-4-12-16(9-8-14(18(12)13)20(21)25)28-17-7-2-1-6-15(17)22(26)27/h1-9,23H,10-11H2.
What are the key properties of 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione?
2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione has a molecular weight of 378.34 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6-(2-nitrophenoxy)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 19577362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).