2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione

C18H9N5O8 — CID 633202

IUPAC2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H9N5O8/c24-17-11-3-1-2-10-14(22(28)29)7-5-12(16(10)11)18(25)20(17)19-13-6-4-9(21(26)27)8-15(13)23(30)31/h1-8,19H
InChIKeyQPVKZNBKOLAJTA-UHFFFAOYSA-N
MW423.30 g/mol
LogP3.19
Rot. Bonds5

About 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione

2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 633202) has the molecular formula C18H9N5O8 and a molecular weight of 423.30 g/mol. Its IUPAC name is 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID633202
Molecular FormulaC18H9N5O8
Molecular Weight423.30 g/mol
Exact Mass423.05
IUPAC Name2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C18H9N5O8/c24-17-11-3-1-2-10-14(22(28)29)7-5-12(16(10)11)18(25)20(17)19-13-6-4-9(21(26)27)8-15(13)23(30)31/h1-8,19H
InChIKeyQPVKZNBKOLAJTA-UHFFFAOYSA-N
XLogP3.19
TPSA178.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.30
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione with MolForge

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Related Compounds

6,7-dichloro-2-(2,4-dinitroanilino)benzo[de]isoquinoline-1,3-dione
CID 4185912
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
6-bromo-2-(2-methylanilino)-5-nitrobenzo[de]isoquinoline-1,3-dione
CID 16761013
3-(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-N-(4-nitrophenyl)benzamide
CID 132829061
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
3-nitrobenzo[b]phenalen-7-one
CID 2825690
N-(6-bromo-5-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)-4-nitrobenzamide
CID 3404806
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 633202) is 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is QPVKZNBKOLAJTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H9N5O8/c24-17-11-3-1-2-10-14(22(28)29)7-5-12(16(10)11)18(25)20(17)19-13-6-4-9(21(26)27)8-15(13)23(30)31/h1-8,19H.
What are the key properties of 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 423.30 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 633202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).