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

C12H6N2O5 — CID 819865

IUPAC2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O
InChIInChI=1S/C12H6N2O5/c15-11-7-3-1-2-6-9(14(18)19)5-4-8(10(6)7)12(16)13(11)17/h1-5,17H
InChIKeyVEABBDUXRVQIQY-UHFFFAOYSA-N
MW258.19 g/mol
LogP1.73
Rot. Bonds1

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

2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione (PubChem CID 819865) has the molecular formula C12H6N2O5 and a molecular weight of 258.19 g/mol. Its IUPAC name is 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione.

Molecular Properties

Compound Name2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
PubChem CID819865
Molecular FormulaC12H6N2O5
Molecular Weight258.19 g/mol
Exact Mass258.03
IUPAC Name2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione
SMILESO=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O
InChIInChI=1S/C12H6N2O5/c15-11-7-3-1-2-6-9(14(18)19)5-4-8(10(6)7)12(16)13(11)17/h1-5,17H
InChIKeyVEABBDUXRVQIQY-UHFFFAOYSA-N
XLogP1.73
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.19
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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'}

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Related Compounds

2-methoxy-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 59172799
2-(2-hydroxyphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 898212
2-(4-aminophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 2396436
2-(4-acetylphenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 1078660
2-[(2R)-butan-2-yl]-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 94831595
3-nitrobenzo[b]phenalen-7-one
CID 2825690
4-[(6-nitro-1,3-dioxobenzo[de]isoquinolin-2-yl)methyl]benzoic acid
CID 2924867
6-nitro-2-(6-oxoheptyl)benzo[de]isoquinoline-1,3-dione
CID 88592122
2-(3,4-dichlorophenyl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 86279524
2-(2-ethylbutylideneamino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 91941885
2-(5-methyl-1,3,4-thiadiazol-2-yl)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 548037
2-(2,4-dinitroanilino)-6-nitrobenzo[de]isoquinoline-1,3-dione
CID 633202

Frequently Asked Questions

What is the IUPAC name of 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The IUPAC name of 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione (CID 819865) is 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione.
What is the SMILES notation for 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The canonical SMILES for 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione is O=C1c2cccc3c([N+](=O)[O-])ccc(c23)C(=O)N1O.
What is the InChIKey of 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
The InChIKey is VEABBDUXRVQIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6N2O5/c15-11-7-3-1-2-6-9(14(18)19)5-4-8(10(6)7)12(16)13(11)17/h1-5,17H.
What are the key properties of 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione?
2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione has a molecular weight of 258.19 g/mol, XLogP of 1.73, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxy-6-nitrobenzo[de]isoquinoline-1,3-dione is sourced from PubChem (CID 819865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).