2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione

C19H16N4O3 — CID 169448158

IUPAC2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N/N=C/c4ccc[nH]4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C19H16N4O3/c24-10-9-23-18(25)14-5-1-4-13-16(7-6-15(17(13)14)19(23)26)22-21-11-12-3-2-8-20-12/h1-8,11,20,22,24H,9-10H2/b21-11+
InChIKeyXIRDIIMUGXHGIJ-SRZZPIQSSA-N
MW348.36 g/mol
LogP2.20
Rot. Bonds5

About 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione

2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione (PubChem CID 169448158) has the molecular formula C19H16N4O3 and a molecular weight of 348.36 g/mol. Its IUPAC name is 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione
PubChem CID169448158
Molecular FormulaC19H16N4O3
Molecular Weight348.36 g/mol
Exact Mass348.12
IUPAC Name2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c(N/N=C/c4ccc[nH]4)ccc(c23)C(=O)N1CCO
InChIInChI=1S/C19H16N4O3/c24-10-9-23-18(25)14-5-1-4-13-16(7-6-15(17(13)14)19(23)26)22-21-11-12-3-2-8-20-12/h1-8,11,20,22,24H,9-10H2/b21-11+
InChIKeyXIRDIIMUGXHGIJ-SRZZPIQSSA-N
XLogP2.20
TPSA97.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-butyl-6-(2-hydroxyethylamino)benzo[de]isoquinoline-1,3-dione
CID 11674020
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
6-(2-hydroxyethylamino)-2-prop-2-enylbenzo[de]isoquinoline-1,3-dione
CID 12049294
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
6-(2-hydroxyethylamino)-2-octylbenzo[de]isoquinoline-1,3-dione
CID 44787344
2-[[2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinolin-6-yl]diazenyl]ethyl N-methylcarbamate
CID 118359682
6-amino-2-[2-(2-hydroxyethoxy)ethyl]benzo[de]isoquinoline-1,3-dione
CID 90448631
2-[6-(methylamino)-1,3-dioxobenzo[de]isoquinolin-2-yl]acetic acid
CID 4033927
2-(2-hydroxyethyl)-6-(2-methylphenoxy)benzo[de]isoquinoline-1,3-dione
CID 102435555
6-hydrazinyl-2-(2-morpholin-4-ylethyl)benzo[de]isoquinoline-1,3-dione
CID 132937127
18-(2-hydroxyethyl)-7-oxa-18-azaheptacyclo[14.6.2.22,5.03,12.04,9.013,23.020,24]hexacosa-1(23),2,4,9,11,13,15,20(24),21,25-decaene-6,8,17,19-tetrone
CID 13107305

Frequently Asked Questions

What is the IUPAC name of 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione (CID 169448158) is 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c(N/N=C/c4ccc[nH]4)ccc(c23)C(=O)N1CCO.
What is the InChIKey of 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione?
The InChIKey is XIRDIIMUGXHGIJ-SRZZPIQSSA-N. The full InChI is InChI=1S/C19H16N4O3/c24-10-9-23-18(25)14-5-1-4-13-16(7-6-15(17(13)14)19(23)26)22-21-11-12-3-2-8-20-12/h1-8,11,20,22,24H,9-10H2/b21-11+.
What are the key properties of 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione?
2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione has a molecular weight of 348.36 g/mol, XLogP of 2.20, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxyethyl)-6-[(2E)-2-(1H-pyrrol-2-ylmethylidene)hydrazinyl]benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 169448158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).