(3-nitroquinolin-7-yl)methanesulfinate

C10H7N2O4S- — CID 174560872

IUPAC(3-nitroquinolin-7-yl)methanesulfinate
SMILESO=[N+]([O-])c1cnc2cc(CS(=O)[O-])ccc2c1
InChIInChI=1S/C10H8N2O4S/c13-12(14)9-4-8-2-1-7(6-17(15)16)3-10(8)11-5-9/h1-5H,6H2,(H,15,16)/p-1
InChIKeyMXBLXLMLYSNZPJ-UHFFFAOYSA-M
MW251.24 g/mol
LogP1.52
Rot. Bonds3

About (3-nitroquinolin-7-yl)methanesulfinate

(3-nitroquinolin-7-yl)methanesulfinate (PubChem CID 174560872) has the molecular formula C10H7N2O4S- and a molecular weight of 251.24 g/mol. Its IUPAC name is (3-nitroquinolin-7-yl)methanesulfinate.

Molecular Properties

Compound Name(3-nitroquinolin-7-yl)methanesulfinate
PubChem CID174560872
Molecular FormulaC10H7N2O4S-
Molecular Weight251.24 g/mol
Exact Mass251.01
IUPAC Name(3-nitroquinolin-7-yl)methanesulfinate
SMILESO=[N+]([O-])c1cnc2cc(CS(=O)[O-])ccc2c1
InChIInChI=1S/C10H8N2O4S/c13-12(14)9-4-8-2-1-7(6-17(15)16)3-10(8)11-5-9/h1-5H,6H2,(H,15,16)/p-1
InChIKeyMXBLXLMLYSNZPJ-UHFFFAOYSA-M
XLogP1.52
TPSA96.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

(4-hydroxy-3-nitrophenyl)methanesulfinate
CID 54515347
2-chloro-7-nitro-1,5-naphthyridine
CID 163817652
3-nitro-7,8-dihydro-6H-cyclopenta[g]quinoline
CID 86748677
1-(7-nitroquinolin-3-yl)ethanol
CID 133054214
5-methyl-3-nitroquinoline
CID 119082281
6-nitrofuro[3,2-b]pyridine
CID 174208193
3-nitro-7-[[2-(trifluoromethyl)phenyl]methoxy]quinoline
CID 21469327
2-methyl-7-nitro-1H-pyrrolo[2,3-g]quinoline
CID 12524049
7-chloro-3-nitro-8-(trichloromethyl)quinoline
CID 141314818
4-(3-nitrophenanthridin-9-yl)aniline
CID 154205991
1-[[(S)-methylsulfinyl]methyl]-4-nitrobenzene
CID 135075556
5-methyl-4-[(3-nitroquinolin-7-yl)oxymethyl]-2-phenyl-1,3-oxazole
CID 21469326

Frequently Asked Questions

What is the IUPAC name of (3-nitroquinolin-7-yl)methanesulfinate?
The IUPAC name of (3-nitroquinolin-7-yl)methanesulfinate (CID 174560872) is (3-nitroquinolin-7-yl)methanesulfinate.
What is the SMILES notation for (3-nitroquinolin-7-yl)methanesulfinate?
The canonical SMILES for (3-nitroquinolin-7-yl)methanesulfinate is O=[N+]([O-])c1cnc2cc(CS(=O)[O-])ccc2c1.
What is the InChIKey of (3-nitroquinolin-7-yl)methanesulfinate?
The InChIKey is MXBLXLMLYSNZPJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H8N2O4S/c13-12(14)9-4-8-2-1-7(6-17(15)16)3-10(8)11-5-9/h1-5H,6H2,(H,15,16)/p-1.
What are the key properties of (3-nitroquinolin-7-yl)methanesulfinate?
(3-nitroquinolin-7-yl)methanesulfinate has a molecular weight of 251.24 g/mol, XLogP of 1.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitroquinolin-7-yl)methanesulfinate is sourced from PubChem (CID 174560872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).