2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid

C11H7NO5S2 — CID 3536948

IUPAC2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid
SMILESO=C1Nc2c(S(=O)O)cc(S(=O)O)c3cccc1c23
InChIInChI=1S/C11H7NO5S2/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6/h1-4H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyFNBOLYRGSXZEGU-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.57
Rot. Bonds2

About 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid

2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid (PubChem CID 3536948) has the molecular formula C11H7NO5S2 and a molecular weight of 297.31 g/mol. Its IUPAC name is 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid.

Molecular Properties

Compound Name2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid
PubChem CID3536948
Molecular FormulaC11H7NO5S2
Molecular Weight297.31 g/mol
Exact Mass296.98
IUPAC Name2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid
SMILESO=C1Nc2c(S(=O)O)cc(S(=O)O)c3cccc1c23
InChIInChI=1S/C11H7NO5S2/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6/h1-4H,(H,12,13)(H,14,15)(H,16,17)
InChIKeyFNBOLYRGSXZEGU-UHFFFAOYSA-N
XLogP1.57
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid?
The IUPAC name of 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid (CID 3536948) is 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid.
What is the SMILES notation for 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid?
The canonical SMILES for 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid is O=C1Nc2c(S(=O)O)cc(S(=O)O)c3cccc1c23.
What is the InChIKey of 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid?
The InChIKey is FNBOLYRGSXZEGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO5S2/c13-11-6-3-1-2-5-7(18(14)15)4-8(19(16)17)10(12-11)9(5)6/h1-4H,(H,12,13)(H,14,15)(H,16,17).
What are the key properties of 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid?
2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid has a molecular weight of 297.31 g/mol, XLogP of 1.57, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-oxo-1H-benzo[cd]indole-6,8-disulfinic acid is sourced from PubChem (CID 3536948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).