2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione

C16H14N2O6 — CID 59769109

IUPAC2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOCCO
InChIInChI=1S/C16H14N2O6/c19-5-7-24-6-4-17-15(20)12-3-1-2-10-8-11(18(22)23)9-13(14(10)12)16(17)21/h1-3,8-9,19H,4-7H2
InChIKeyFZLCEGKCKKWIJV-UHFFFAOYSA-N
MW330.30 g/mol
LogP1.35
Rot. Bonds6

About 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione

2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 59769109) has the molecular formula C16H14N2O6 and a molecular weight of 330.30 g/mol. Its IUPAC name is 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID59769109
Molecular FormulaC16H14N2O6
Molecular Weight330.30 g/mol
Exact Mass330.09
IUPAC Name2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOCCO
InChIInChI=1S/C16H14N2O6/c19-5-7-24-6-4-17-15(20)12-3-1-2-10-8-11(18(22)23)9-13(14(10)12)16(17)21/h1-3,8-9,19H,4-7H2
InChIKeyFZLCEGKCKKWIJV-UHFFFAOYSA-N
XLogP1.35
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.30
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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

N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
CID 178103749
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 4-iodobenzenesulfonate
CID 100820087
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl 2,4,5-trichlorobenzenesulfonate
CID 100820139
2-(2-morpholin-4-ylethyl)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 12680935
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922
2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-[3-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]propyl]acetamide
CID 58690412
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
CID 71620049
2-[2-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]ethylphosphonic acid
CID 178103781

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione (CID 59769109) is 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3cc([N+](=O)[O-])cc(c23)C(=O)N1CCOCCO.
What is the InChIKey of 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is FZLCEGKCKKWIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O6/c19-5-7-24-6-4-17-15(20)12-3-1-2-10-8-11(18(22)23)9-13(14(10)12)16(17)21/h1-3,8-9,19H,4-7H2.
What are the key properties of 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione?
2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 330.30 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59769109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).