2-nitro-4-pyrrolidin-1-ylsulfonylphenol

C10H12N2O5S — CID 3749282

IUPAC2-nitro-4-pyrrolidin-1-ylsulfonylphenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2
InChIKeyDOTJUZDQFHQQQX-UHFFFAOYSA-N
MW272.28 g/mol
LogP1.08
Rot. Bonds3

About 2-nitro-4-pyrrolidin-1-ylsulfonylphenol

2-nitro-4-pyrrolidin-1-ylsulfonylphenol (PubChem CID 3749282) has the molecular formula C10H12N2O5S and a molecular weight of 272.28 g/mol. Its IUPAC name is 2-nitro-4-pyrrolidin-1-ylsulfonylphenol.

Molecular Properties

Compound Name2-nitro-4-pyrrolidin-1-ylsulfonylphenol
PubChem CID3749282
Molecular FormulaC10H12N2O5S
Molecular Weight272.28 g/mol
Exact Mass272.05
IUPAC Name2-nitro-4-pyrrolidin-1-ylsulfonylphenol
SMILESO=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1O
InChIInChI=1S/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2
InChIKeyDOTJUZDQFHQQQX-UHFFFAOYSA-N
XLogP1.08
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.28
LogP ≤ 51.08
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

Benzenesulfonamide, 4-hydroxy-3-nitro-
CID 90631
Oryzalin metabolite OR-20
CID 139597735
N-(2-hydroxyphenyl)-3-nitrobenzenesulfonamide
CID 2835148
3-Amino-4-hydroxy-5-nitrobenzenesulfonamide
CID 15476112
Sodium 4-hydroxy-3-nitrobenzenesulfonate
CID 12598197
N-[4-(diethylsulfamoyl)phenyl]-4-hydroxy-3-nitrobenzenesulfonamide
CID 4833367
4-(4-Hydroxy-3-nitro-phenyl)sulfonyl-2-nitro-phenol
CID 237347
N,N-diethyl-4-hydroxy-3-nitrobenzene-1-sulfonamide
CID 3749217
3-amino-N,N-diethyl-4-hydroxybenzene-1-sulfonamide
CID 3871028
2-Amino-4-(pyrrolidine-1-sulfonyl)phenol
CID 4339533
4-(Methylsulphonyl)-2-nitrophenol
CID 73941
Benzenesulfonamide, 3-amino-4-hydroxy-N,N-dimethyl-
CID 90667

Frequently Asked Questions

What is the IUPAC name of 2-nitro-4-pyrrolidin-1-ylsulfonylphenol?
The IUPAC name of 2-nitro-4-pyrrolidin-1-ylsulfonylphenol (CID 3749282) is 2-nitro-4-pyrrolidin-1-ylsulfonylphenol.
What is the SMILES notation for 2-nitro-4-pyrrolidin-1-ylsulfonylphenol?
The canonical SMILES for 2-nitro-4-pyrrolidin-1-ylsulfonylphenol is O=[N+]([O-])c1cc(S(=O)(=O)N2CCCC2)ccc1O.
What is the InChIKey of 2-nitro-4-pyrrolidin-1-ylsulfonylphenol?
The InChIKey is DOTJUZDQFHQQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O5S/c13-10-4-3-8(7-9(10)12(14)15)18(16,17)11-5-1-2-6-11/h3-4,7,13H,1-2,5-6H2.
What are the key properties of 2-nitro-4-pyrrolidin-1-ylsulfonylphenol?
2-nitro-4-pyrrolidin-1-ylsulfonylphenol has a molecular weight of 272.28 g/mol, XLogP of 1.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-4-pyrrolidin-1-ylsulfonylphenol is sourced from PubChem (CID 3749282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).