N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide

C19H19N3O8 — CID 178103749

IUPACN-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
SMILESO=C(CCOCCOCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NO
InChIInChI=1S/C19H19N3O8/c23-16(20-26)4-6-29-8-9-30-7-5-21-18(24)14-3-1-2-12-10-13(22(27)28)11-15(17(12)14)19(21)25/h1-3,10-11,26H,4-9H2,(H,20,23)
InChIKeyFRJUYUUJZGWXHN-UHFFFAOYSA-N
MW417.37 g/mol
LogP1.27
Rot. Bonds10

About N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide

N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide (PubChem CID 178103749) has the molecular formula C19H19N3O8 and a molecular weight of 417.37 g/mol. Its IUPAC name is N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide.

Molecular Properties

Compound NameN-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
PubChem CID178103749
Molecular FormulaC19H19N3O8
Molecular Weight417.37 g/mol
Exact Mass417.12
IUPAC NameN-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide
SMILESO=C(CCOCCOCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NO
InChIInChI=1S/C19H19N3O8/c23-16(20-26)4-6-29-8-9-30-7-5-21-18(24)14-3-1-2-12-10-13(22(27)28)11-15(17(12)14)19(21)25/h1-3,10-11,26H,4-9H2,(H,20,23)
InChIKeyFRJUYUUJZGWXHN-UHFFFAOYSA-N
XLogP1.27
TPSA148.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.37
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

2-[2-(2-hydroxyethoxy)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 59769109
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
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
(2S)-2,4-bis[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethylamino]butanoic acid
CID 71620049
(2,3,4,5,6-pentafluorophenyl) 2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetate
CID 58979922
6-(1,3-dioxobenzo[de]isoquinolin-2-yl)-N-hydroxyhexanamide
CID 5186
5-nitro-2-[6-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-2-pyridinyl]benzo[de]isoquinoline-1,3-dione
CID 100820812
5-nitro-2-phenylbenzo[de]isoquinoline-1,3-dione
CID 871569
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 N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide?
The IUPAC name of N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide (CID 178103749) is N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide.
What is the SMILES notation for N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide?
The canonical SMILES for N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide is O=C(CCOCCOCCN1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O)NO.
What is the InChIKey of N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide?
The InChIKey is FRJUYUUJZGWXHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19N3O8/c23-16(20-26)4-6-29-8-9-30-7-5-21-18(24)14-3-1-2-12-10-13(22(27)28)11-15(17(12)14)19(21)25/h1-3,10-11,26H,4-9H2,(H,20,23).
What are the key properties of N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide?
N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide has a molecular weight of 417.37 g/mol, XLogP of 1.27, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-hydroxy-3-[2-[2-(5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethoxy]propanamide is sourced from PubChem (CID 178103749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).