2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate

C18H18N4O5 — CID 118359682

IUPAC2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCC/N=N/c1ccc2c3c(cccc13)C(=O)N(CCO)C2=O
InChIInChI=1S/C18H18N4O5/c1-19-18(26)27-10-7-20-21-14-6-5-13-15-11(14)3-2-4-12(15)16(24)22(8-9-23)17(13)25/h2-6,23H,7-10H2,1H3,(H,19,26)/b21-20+
InChIKeyRMNGEWJAEZDRGA-QZQOTICOSA-N
MW370.37 g/mol
LogP1.87
Rot. Bonds6

About 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate

2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate (PubChem CID 118359682) has the molecular formula C18H18N4O5 and a molecular weight of 370.37 g/mol. Its IUPAC name is 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate.

Molecular Properties

Compound Name2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate
PubChem CID118359682
Molecular FormulaC18H18N4O5
Molecular Weight370.37 g/mol
Exact Mass370.13
IUPAC Name2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate
SMILESCNC(=O)OCC/N=N/c1ccc2c3c(cccc13)C(=O)N(CCO)C2=O
InChIInChI=1S/C18H18N4O5/c1-19-18(26)27-10-7-20-21-14-6-5-13-15-11(14)3-2-4-12(15)16(24)22(8-9-23)17(13)25/h2-6,23H,7-10H2,1H3,(H,19,26)/b21-20+
InChIKeyRMNGEWJAEZDRGA-QZQOTICOSA-N
XLogP1.87
TPSA120.66 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.37
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
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
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione
CID 169448158
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
2-[2-(6-amino-1,3-dioxobenzo[de]isoquinolin-2-yl)ethoxy]ethyl acetate
CID 89309118
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
4-(6-bromo-1,3-dioxobenzo[de]isoquinolin-2-yl)butyl carbamate
CID 146591578
5-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]thiophene-2-carbaldehyde
CID 163210764
5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
CID 91927607
2-amino-N-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-6-yl]propanamide;hydrochloride
CID 71608132
4-[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]oxybenzonitrile
CID 102435554

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate?
The IUPAC name of 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate (CID 118359682) is 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate.
What is the SMILES notation for 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate?
The canonical SMILES for 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate is CNC(=O)OCC/N=N/c1ccc2c3c(cccc13)C(=O)N(CCO)C2=O.
What is the InChIKey of 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate?
The InChIKey is RMNGEWJAEZDRGA-QZQOTICOSA-N. The full InChI is InChI=1S/C18H18N4O5/c1-19-18(26)27-10-7-20-21-14-6-5-13-15-11(14)3-2-4-12(15)16(24)22(8-9-23)17(13)25/h2-6,23H,7-10H2,1H3,(H,19,26)/b21-20+.
What are the key properties of 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate?
2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate has a molecular weight of 370.37 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate is sourced from PubChem (CID 118359682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).