6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione

C19H18N2O5 — CID 88592122

IUPAC6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C19H18N2O5/c1-12(22)6-3-2-4-11-20-18(23)14-8-5-7-13-16(21(25)26)10-9-15(17(13)14)19(20)24/h5,7-10H,2-4,6,11H2,1H3
InChIKeyZETIAEDRSYBHKA-UHFFFAOYSA-N
MW354.36 g/mol
LogP3.49
Rot. Bonds7

About 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione

6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione (PubChem CID 88592122) has the molecular formula C19H18N2O5 and a molecular weight of 354.36 g/mol. Its IUPAC name is 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
PubChem CID88592122
Molecular FormulaC19H18N2O5
Molecular Weight354.36 g/mol
Exact Mass354.12
IUPAC Name6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
SMILESCC(=O)CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C19H18N2O5/c1-12(22)6-3-2-4-11-20-18(23)14-8-5-7-13-16(21(25)26)10-9-15(17(13)14)19(20)24/h5,7-10H,2-4,6,11H2,1H3
InChIKeyZETIAEDRSYBHKA-UHFFFAOYSA-N
XLogP3.49
TPSA97.59 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.36
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

Analyze 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-[6-[[2,2-dimethyl-3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]-dimethylazaniumyl]hexyl]-dimethylazanium
CID 46887656
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
N-(4-iodophenyl)-2-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)acetamide
CID 139926035
4-nitro-2-[4-(4-nitro-1,3-dioxoisoindol-2-yl)butyl]isoindole-1,3-dione
CID 3100255
4-(2-butyl-5-nitro-1,3-dioxobenzo[de]isoquinolin-6-yl)benzoic acid
CID 126001885
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
6-acetyl-2-(3-hydroxypropyl)benzo[de]isoquinoline-1,3-dione
CID 2932134
4-(4-nitro-1,3-dioxoisoindol-2-yl)butanoic acid
CID 765472

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione?
The IUPAC name of 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione (CID 88592122) is 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione is CC(=O)CCCCCN1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione?
The InChIKey is ZETIAEDRSYBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O5/c1-12(22)6-3-2-4-11-20-18(23)14-8-5-7-13-16(21(25)26)10-9-15(17(13)14)19(20)24/h5,7-10H,2-4,6,11H2,1H3.
What are the key properties of 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione?
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione has a molecular weight of 354.36 g/mol, XLogP of 3.49, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 88592122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).