1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid

C12H9NO3S — CID 165455381

IUPAC1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid
SMILESCN1C(=O)c2cccc3c(S(=O)O)ccc1c23
InChIInChI=1S/C12H9NO3S/c1-13-9-5-6-10(17(15)16)7-3-2-4-8(11(7)9)12(13)14/h2-6H,1H3,(H,15,16)
InChIKeyWZNKRNVDVGTJNU-UHFFFAOYSA-N
MW247.28 g/mol
LogP2.01
Rot. Bonds1

About 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid

1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid (PubChem CID 165455381) has the molecular formula C12H9NO3S and a molecular weight of 247.28 g/mol. Its IUPAC name is 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid.

Molecular Properties

Compound Name1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid
PubChem CID165455381
Molecular FormulaC12H9NO3S
Molecular Weight247.28 g/mol
Exact Mass247.03
IUPAC Name1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid
SMILESCN1C(=O)c2cccc3c(S(=O)O)ccc1c23
InChIInChI=1S/C12H9NO3S/c1-13-9-5-6-10(17(15)16)7-3-2-4-8(11(7)9)12(13)14/h2-6H,1H3,(H,15,16)
InChIKeyWZNKRNVDVGTJNU-UHFFFAOYSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.28
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-2-oxobenzo[cd]indole-6-sulfinic acid
CID 6913862
tert-butyl 1-methyl-2-oxobenzo[cd]indole-6-carboxylate
CID 58320787
1-methyl-6-(1-phenylethylamino)benzo[cd]indol-2-one
CID 155547980
6-(5,7-dihydrobenzo[d][2]benzazepin-6-ylsulfonyl)-1-methylbenzo[cd]indol-2-one
CID 166181776
N-(3,5-dimethylphenyl)-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944488
N-[2-(2-hydroxyphenyl)ethyl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 167890909
1-(1-methyl-2-oxobenzo[cd]indol-6-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
CID 176640651
N-(2-chlorophenyl)-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
CID 15944578
4-[(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylamino]butanoate
CID 7263206
ethane;methanol;2-methylbenzo[de]isoquinoline-1,3-dione
CID 91221858
3-methyl-1-(1-methyl-2-oxobenzo[cd]indol-6-yl)sulfonylpyrrolidine-3-carboxylic acid
CID 122071005
tert-butyl 6-hydroxy-2-oxobenzo[cd]indole-1-carboxylate
CID 155208116

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The IUPAC name of 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid (CID 165455381) is 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid.
What is the SMILES notation for 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The canonical SMILES for 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid is CN1C(=O)c2cccc3c(S(=O)O)ccc1c23.
What is the InChIKey of 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid?
The InChIKey is WZNKRNVDVGTJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9NO3S/c1-13-9-5-6-10(17(15)16)7-3-2-4-8(11(7)9)12(13)14/h2-6H,1H3,(H,15,16).
What are the key properties of 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid?
1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid has a molecular weight of 247.28 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxobenzo[cd]indole-6-sulfinic acid is sourced from PubChem (CID 165455381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).