3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine

C11H13N3O6S — CID 81198669

IUPAC3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6S/c15-13(16)10-2-1-9(11(3-10)14(17)18)7-21(19,20)6-8-4-12-5-8/h1-3,8,12H,4-7H2
InChIKeyZOAMCSYVEBQSAI-UHFFFAOYSA-N
MW315.31 g/mol
LogP0.64
Rot. Bonds6

About 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine

3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine (PubChem CID 81198669) has the molecular formula C11H13N3O6S and a molecular weight of 315.31 g/mol. Its IUPAC name is 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine.

Molecular Properties

Compound Name3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
PubChem CID81198669
Molecular FormulaC11H13N3O6S
Molecular Weight315.31 g/mol
Exact Mass315.05
IUPAC Name3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine
SMILESO=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c([N+](=O)[O-])c1
InChIInChI=1S/C11H13N3O6S/c15-13(16)10-2-1-9(11(3-10)14(17)18)7-21(19,20)6-8-4-12-5-8/h1-3,8,12H,4-7H2
InChIKeyZOAMCSYVEBQSAI-UHFFFAOYSA-N
XLogP0.64
TPSA132.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.31
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

3-[(2-bromo-4-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81196624
3-[(3-nitrophenyl)methylsulfonylmethyl]azetidine
CID 81198561
(2,4-dinitrophenyl)methanesulfonyl chloride
CID 18411991
2-[(2,4-dinitrophenyl)methylsulfonyl]propanoic acid
CID 66222005
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
3-[(2-chloro-4-nitrophenyl)methylsulfinylmethyl]azetidine
CID 81196282
1-cyclopropyl-3-(2,4-dinitrophenyl)propan-1-ol
CID 66223940
1,1-dicyclopropyl-N-[(2,4-dinitrophenyl)methyl]methanimine
CID 4985529
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
3-[(2,4-dinitrophenoxy)methyl]pyrrolidine
CID 62370512
3-[(2,4-dinitrophenyl)methoxy]cyclopentan-1-amine
CID 79458047
1-cyclobutyl-N-[(2,4-dinitrophenyl)methyl]methanamine
CID 66223273

Frequently Asked Questions

What is the IUPAC name of 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine?
The IUPAC name of 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine (CID 81198669) is 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine.
What is the SMILES notation for 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine?
The canonical SMILES for 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine is O=[N+]([O-])c1ccc(CS(=O)(=O)CC2CNC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine?
The InChIKey is ZOAMCSYVEBQSAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O6S/c15-13(16)10-2-1-9(11(3-10)14(17)18)7-21(19,20)6-8-4-12-5-8/h1-3,8,12H,4-7H2.
What are the key properties of 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine?
3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine has a molecular weight of 315.31 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,4-dinitrophenyl)methylsulfonylmethyl]azetidine is sourced from PubChem (CID 81198669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).