5-nitro-1H-indole-3-sulfinic acid

C8H6N2O4S — CID 165454900

IUPAC5-nitro-1H-indole-3-sulfinic acid
SMILESO=[N+]([O-])c1ccc2[nH]cc(S(=O)O)c2c1
InChIInChI=1S/C8H6N2O4S/c11-10(12)5-1-2-7-6(3-5)8(4-9-7)15(13)14/h1-4,9H,(H,13,14)
InChIKeyZMQNILVOANANTL-UHFFFAOYSA-N
MW226.21 g/mol
LogP1.66
Rot. Bonds2

About 5-nitro-1H-indole-3-sulfinic acid

5-nitro-1H-indole-3-sulfinic acid (PubChem CID 165454900) has the molecular formula C8H6N2O4S and a molecular weight of 226.21 g/mol. Its IUPAC name is 5-nitro-1H-indole-3-sulfinic acid.

Molecular Properties

Compound Name5-nitro-1H-indole-3-sulfinic acid
PubChem CID165454900
Molecular FormulaC8H6N2O4S
Molecular Weight226.21 g/mol
Exact Mass226.00
IUPAC Name5-nitro-1H-indole-3-sulfinic acid
SMILESO=[N+]([O-])c1ccc2[nH]cc(S(=O)O)c2c1
InChIInChI=1S/C8H6N2O4S/c11-10(12)5-1-2-7-6(3-5)8(4-9-7)15(13)14/h1-4,9H,(H,13,14)
InChIKeyZMQNILVOANANTL-UHFFFAOYSA-N
XLogP1.66
TPSA96.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.21
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 5-nitro-1H-indole-3-sulfinic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

sodium 6-nitro-1H-indole-3-sulfinate
CID 165450416
methane;2-(5-nitro-1H-indol-3-yl)-2-oxoacetamide
CID 158561072
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)propan-1-one
CID 43340493
1-(5-nitro-1H-indol-3-yl)propan-2-ol
CID 11218277
1-(5-nitro-1H-indol-3-yl)pyrrole-2,5-dione
CID 70365665
(6-nitro-4-oxo-1H-quinolin-3-yl) hydrogen carbonate
CID 70515512
N,N-dimethyl-1-(5-nitro-1H-indol-3-yl)methanamine
CID 18882
3-cyclohexyl-5-nitro-1H-indole
CID 90152657
cycloheptyl-(5-nitro-1H-indol-3-yl)methanone
CID 62587035
2,2-dimethyl-1-(5-nitro-1H-indol-3-yl)butan-1-one
CID 62679540
(2R,3S,4R)-2-(hydroxymethyl)-5-(5-nitro-1H-indol-3-yl)oxolane-3,4-diol
CID 69486201
(6-nitro-1H-indol-3-yl)-thiophen-2-ylmethanone
CID 43463851

Frequently Asked Questions

What is the IUPAC name of 5-nitro-1H-indole-3-sulfinic acid?
The IUPAC name of 5-nitro-1H-indole-3-sulfinic acid (CID 165454900) is 5-nitro-1H-indole-3-sulfinic acid.
What is the SMILES notation for 5-nitro-1H-indole-3-sulfinic acid?
The canonical SMILES for 5-nitro-1H-indole-3-sulfinic acid is O=[N+]([O-])c1ccc2[nH]cc(S(=O)O)c2c1.
What is the InChIKey of 5-nitro-1H-indole-3-sulfinic acid?
The InChIKey is ZMQNILVOANANTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O4S/c11-10(12)5-1-2-7-6(3-5)8(4-9-7)15(13)14/h1-4,9H,(H,13,14).
What are the key properties of 5-nitro-1H-indole-3-sulfinic acid?
5-nitro-1H-indole-3-sulfinic acid has a molecular weight of 226.21 g/mol, XLogP of 1.66, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-1H-indole-3-sulfinic acid is sourced from PubChem (CID 165454900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).