2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione

C13H8N2O5 — CID 59172799

IUPAC2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C13H8N2O5/c1-20-14-12(16)8-4-2-3-7-10(15(18)19)6-5-9(11(7)8)13(14)17/h2-6H,1H3
InChIKeyYCZYEMVSSHHERX-UHFFFAOYSA-N
MW272.22 g/mol
LogP1.91
Rot. Bonds2

About 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione

2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 59172799) has the molecular formula C13H8N2O5 and a molecular weight of 272.22 g/mol. Its IUPAC name is 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID59172799
Molecular FormulaC13H8N2O5
Molecular Weight272.22 g/mol
Exact Mass272.04
IUPAC Name2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESCON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O
InChIInChI=1S/C13H8N2O5/c1-20-14-12(16)8-4-2-3-7-10(15(18)19)6-5-9(11(7)8)13(14)17/h2-6H,1H3
InChIKeyYCZYEMVSSHHERX-UHFFFAOYSA-N
XLogP1.91
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.22
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 819865
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 548037
6-bromo-2-methoxybenzo[de]isoquinoline-1,3-dione
CID 4013894
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-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
3-nitrobenzo[b]phenalen-7-one
CID 2825690
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 91941885
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
6-nitro-2-(1,3,5-trimethylpyrazol-4-yl)benzo[de]isoquinoline-1,3-dione
CID 1142443
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 59172799) is 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione is CON1C(=O)c2cccc3c([N+](=O)[O-])ccc(c23)C1=O.
What is the InChIKey of 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is YCZYEMVSSHHERX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N2O5/c1-20-14-12(16)8-4-2-3-7-10(15(18)19)6-5-9(11(7)8)13(14)17/h2-6H,1H3.
What are the key properties of 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 272.22 g/mol, XLogP of 1.91, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 59172799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).