sodium 6-nitro-1H-indole-3-sulfinate

C8H5N2NaO4S — CID 165450416

IUPACsodium 6-nitro-1H-indole-3-sulfinate
SMILESO=[N+]([O-])c1ccc2c(S(=O)[O-])c[nH]c2c1.[Na+]
InChIInChI=1S/C8H6N2O4S.Na/c11-10(12)5-1-2-6-7(3-5)9-4-8(6)15(13)14;/h1-4,9H,(H,13,14);/q;+1/p-1
InChIKeyPFAKRKVBIFEPKX-UHFFFAOYSA-M
MW248.19 g/mol
LogP-1.68
Rot. Bonds2

About sodium 6-nitro-1H-indole-3-sulfinate

sodium 6-nitro-1H-indole-3-sulfinate (PubChem CID 165450416) has the molecular formula C8H5N2NaO4S and a molecular weight of 248.19 g/mol. Its IUPAC name is sodium 6-nitro-1H-indole-3-sulfinate.

Molecular Properties

Compound Namesodium 6-nitro-1H-indole-3-sulfinate
PubChem CID165450416
Molecular FormulaC8H5N2NaO4S
Molecular Weight248.19 g/mol
Exact Mass247.99
IUPAC Namesodium 6-nitro-1H-indole-3-sulfinate
SMILESO=[N+]([O-])c1ccc2c(S(=O)[O-])c[nH]c2c1.[Na+]
InChIInChI=1S/C8H6N2O4S.Na/c11-10(12)5-1-2-6-7(3-5)9-4-8(6)15(13)14;/h1-4,9H,(H,13,14);/q;+1/p-1
InChIKeyPFAKRKVBIFEPKX-UHFFFAOYSA-M
XLogP-1.68
TPSA99.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.19
LogP ≤ 5-1.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

5-nitro-1H-indole-3-sulfinic acid
CID 165454900
3-bromo-6-nitro-1H-indole
CID 14707934
3-methyl-7-nitro-1H-quinolin-4-one
CID 10560102
6-methylsulfanyl-1H-indole-3-sulfinate
CID 135201041
6-nitro-1H-indole-3-sulfonyl chloride
CID 14736087
(1S)-1-(6-nitro-1H-indol-3-yl)ethanamine
CID 82758109
3-(methylsulfanylmethyl)-6-nitro-1H-indole
CID 23245098
2-chloro-5-nitrobenzenesulfinate
CID 5228765
2-bromo-1-(6-nitro-1H-indol-3-yl)ethanone
CID 43308931
6-nitro-3-(piperazin-1-ylmethyl)-1H-indole
CID 118993451
methyl 2-(6-nitro-1H-indol-3-yl)-2-oxoacetate
CID 75412293
cyclopropyl-(6-nitro-1H-indol-3-yl)methanone
CID 43308968

Frequently Asked Questions

What is the IUPAC name of sodium 6-nitro-1H-indole-3-sulfinate?
The IUPAC name of sodium 6-nitro-1H-indole-3-sulfinate (CID 165450416) is sodium 6-nitro-1H-indole-3-sulfinate.
What is the SMILES notation for sodium 6-nitro-1H-indole-3-sulfinate?
The canonical SMILES for sodium 6-nitro-1H-indole-3-sulfinate is O=[N+]([O-])c1ccc2c(S(=O)[O-])c[nH]c2c1.[Na+].
What is the InChIKey of sodium 6-nitro-1H-indole-3-sulfinate?
The InChIKey is PFAKRKVBIFEPKX-UHFFFAOYSA-M. The full InChI is InChI=1S/C8H6N2O4S.Na/c11-10(12)5-1-2-6-7(3-5)9-4-8(6)15(13)14;/h1-4,9H,(H,13,14);/q;+1/p-1.
What are the key properties of sodium 6-nitro-1H-indole-3-sulfinate?
sodium 6-nitro-1H-indole-3-sulfinate has a molecular weight of 248.19 g/mol, XLogP of -1.68, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 6-nitro-1H-indole-3-sulfinate is sourced from PubChem (CID 165450416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).