1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline

C12H7N2O4S- — CID 175500465

IUPAC1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NS(=O)[O-]
InChIInChI=1S/C12H8N2O4S/c15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(16)14(11)13-19(17)18/h1-6,13H,(H,17,18)/p-1
InChIKeyMPVFUARLPJYIIF-UHFFFAOYSA-M
MW275.26 g/mol
LogP0.73
Rot. Bonds2

About 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline

1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline (PubChem CID 175500465) has the molecular formula C12H7N2O4S- and a molecular weight of 275.26 g/mol. Its IUPAC name is 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline.

Molecular Properties

Compound Name1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline
PubChem CID175500465
Molecular FormulaC12H7N2O4S-
Molecular Weight275.26 g/mol
Exact Mass275.01
IUPAC Name1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline
SMILESO=C1c2cccc3cccc(c23)C(=O)N1NS(=O)[O-]
InChIInChI=1S/C12H8N2O4S/c15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(16)14(11)13-19(17)18/h1-6,13H,(H,17,18)/p-1
InChIKeyMPVFUARLPJYIIF-UHFFFAOYSA-M
XLogP0.73
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 50.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-chloroanilino)benzo[de]isoquinoline-1,3-dione
CID 21237192
gadolinium;2-hydroxybenzo[de]isoquinoline-1,3-dione
CID 174736073
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;terbium
CID 58019216
methanethiol;2-methanidylbenzo[de]isoquinoline-1,3-dione;tantalum(2+)
CID 58019231
1-cyclopropyl-3-(1,3-dioxobenzo[de]isoquinolin-2-yl)thiourea
CID 8729132
2-(3-deuteriocarbonylphenyl)benzo[de]isoquinoline-1,3-dione
CID 59970412
2-(2,3,4,5,6-pentamethylphenyl)benzo[de]isoquinoline-1,3-dione
CID 132965970
N-(1,3-dioxobenzo[de]isoquinolin-2-yl)adamantane-1-carboxamide
CID 7791643
2-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]benzo[de]isoquinoline-1,3-dione
CID 102145089
potassium 2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethanesulfonate
CID 58332797
N,N-dimethylpropan-1-amine;2-methylbenzo[de]isoquinoline-1,3-dione
CID 160559905

Frequently Asked Questions

What is the IUPAC name of 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline?
The IUPAC name of 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline (CID 175500465) is 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline.
What is the SMILES notation for 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline?
The canonical SMILES for 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline is O=C1c2cccc3cccc(c23)C(=O)N1NS(=O)[O-].
What is the InChIKey of 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline?
The InChIKey is MPVFUARLPJYIIF-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H8N2O4S/c15-11-8-5-1-3-7-4-2-6-9(10(7)8)12(16)14(11)13-19(17)18/h1-6,13H,(H,17,18)/p-1.
What are the key properties of 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline?
1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline has a molecular weight of 275.26 g/mol, XLogP of 0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dioxo-2-(sulfinatoamino)benzo[de]isoquinoline is sourced from PubChem (CID 175500465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).