[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

C12H16N2O5S — CID 61409335

IUPAC[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1CO
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(16)17)5-2-6-12(9)20(18,19)13-7-3-4-10(13)8-15/h2,5-6,10,15H,3-4,7-8H2,1H3
InChIKeyCVKTUYWUNVRFFC-UHFFFAOYSA-N
MW300.34 g/mol
LogP1.05
Rot. Bonds4

About [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol

[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (PubChem CID 61409335) has the molecular formula C12H16N2O5S and a molecular weight of 300.34 g/mol. Its IUPAC name is [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.

Molecular Properties

Compound Name[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
PubChem CID61409335
Molecular FormulaC12H16N2O5S
Molecular Weight300.34 g/mol
Exact Mass300.08
IUPAC Name[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
SMILESCc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1CO
InChIInChI=1S/C12H16N2O5S/c1-9-11(14(16)17)5-2-6-12(9)20(18,19)13-7-3-4-10(13)8-15/h2,5-6,10,15H,3-4,7-8H2,1H3
InChIKeyCVKTUYWUNVRFFC-UHFFFAOYSA-N
XLogP1.05
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.34
LogP ≤ 51.05
H-Bond Donors ≤ 51
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'}

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Related Compounds

[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969391
[(2S)-1-(4,5-dimethyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 79027928
[(2R)-1-(4-fluoro-2-methyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 103943148
2-isocyanato-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidine
CID 43099297
[(2S)-1-(3,4-dimethyl-5-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 66260606
[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-(2-methyl-3-nitrophenyl)methanone
CID 79028455
3-[1-(3-amino-2-methylphenyl)sulfonylpyrrolidin-2-yl]propan-1-ol
CID 62469145
[1-(4-hydrazinyl-2-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61409810
4-methyl-1-(2-methyl-3-nitrophenyl)sulfonylpiperidine
CID 35295727
[1-(2-methyl-3-nitrophenyl)sulfonylpiperidin-4-yl]methanamine
CID 43605350
(3R)-1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-3-ol
CID 66291461
[1-(2-chlorophenyl)sulfonylpyrrolidin-2-yl]methanol
CID 61408875

Frequently Asked Questions

What is the IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The IUPAC name of [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol (CID 61409335) is [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol.
What is the SMILES notation for [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The canonical SMILES for [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is Cc1c([N+](=O)[O-])cccc1S(=O)(=O)N1CCCC1CO.
What is the InChIKey of [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
The InChIKey is CVKTUYWUNVRFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O5S/c1-9-11(14(16)17)5-2-6-12(9)20(18,19)13-7-3-4-10(13)8-15/h2,5-6,10,15H,3-4,7-8H2,1H3.
What are the key properties of [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol?
[1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol has a molecular weight of 300.34 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methyl-3-nitrophenyl)sulfonylpyrrolidin-2-yl]methanol is sourced from PubChem (CID 61409335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).