2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial

C19H17NO4 — CID 165088334

IUPAC2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial
SMILESCCc1cc2c3c(cccc3c1)C(=O)N(C(C=O)CCC=O)C2=O
InChIInChI=1S/C19H17NO4/c1-2-12-9-13-5-3-7-15-17(13)16(10-12)19(24)20(18(15)23)14(11-22)6-4-8-21/h3,5,7-11,14H,2,4,6H2,1H3
InChIKeyOQNLLLYQONHDTN-UHFFFAOYSA-N
MW323.35 g/mol
LogP2.54
Rot. Bonds6

About 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial

2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial (PubChem CID 165088334) has the molecular formula C19H17NO4 and a molecular weight of 323.35 g/mol. Its IUPAC name is 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial.

Molecular Properties

Compound Name2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial
PubChem CID165088334
Molecular FormulaC19H17NO4
Molecular Weight323.35 g/mol
Exact Mass323.12
IUPAC Name2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial
SMILESCCc1cc2c3c(cccc3c1)C(=O)N(C(C=O)CCC=O)C2=O
InChIInChI=1S/C19H17NO4/c1-2-12-9-13-5-3-7-15-17(13)16(10-12)19(24)20(18(15)23)14(11-22)6-4-8-21/h3,5,7-11,14H,2,4,6H2,1H3
InChIKeyOQNLLLYQONHDTN-UHFFFAOYSA-N
XLogP2.54
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-formylpentanamide
CID 156802752
2-ethylbenzo[b]phenalen-7-one
CID 163449460
2-(1,3-dioxoisoindol-2-yl)pentanal
CID 171511019
2-(1,5-dioxopentan-2-yl)-5-ethylbenzo[de]isoquinoline-1,3-dione;2-(1,5-dioxopentan-2-yl)-4-ethylisoindole-1,3-dione;bis(yttrium)
CID 165088332
5-ethyl-2-(trifluoromethylsulfanyloxy)benzo[de]isoquinoline-1,3-dione
CID 145155615
(2R)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanal
CID 11572698
(4S)-4-(1,3-dioxoisoindol-2-yl)-N,N-diethyl-5-oxopentanamide
CID 101025867
2-(1-aminopentan-3-yl)benzo[de]isoquinoline-1,3-dione
CID 62651428
(2S)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanal
CID 18607607
2-[(2S)-1-hydroxybutan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 7472002
(2R)-5-amino-2-(1,3-dioxoisoindol-2-yl)-5-hydroxypentanal
CID 145481860
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823

Frequently Asked Questions

What is the IUPAC name of 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial?
The IUPAC name of 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial (CID 165088334) is 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial.
What is the SMILES notation for 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial?
The canonical SMILES for 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial is CCc1cc2c3c(cccc3c1)C(=O)N(C(C=O)CCC=O)C2=O.
What is the InChIKey of 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial?
The InChIKey is OQNLLLYQONHDTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17NO4/c1-2-12-9-13-5-3-7-15-17(13)16(10-12)19(24)20(18(15)23)14(11-22)6-4-8-21/h3,5,7-11,14H,2,4,6H2,1H3.
What are the key properties of 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial?
2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial has a molecular weight of 323.35 g/mol, XLogP of 2.54, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-ethyl-1,3-dioxobenzo[de]isoquinolin-2-yl)pentanedial is sourced from PubChem (CID 165088334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).