6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline

C13H14N4O3S — CID 97178131

IUPAC6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCCN3)cnc2c1
InChIInChI=1S/C13H14N4O3S/c18-17(19)10-3-4-11-12(6-10)15-7-13(16-11)21(20)8-9-2-1-5-14-9/h3-4,6-7,9,14H,1-2,5,8H2/t9-,21-/m1/s1
InChIKeyXEMKUFAEMMGQGE-AOUSDQRYSA-N
MW306.35 g/mol
LogP1.40
Rot. Bonds4

About 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline

6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline (PubChem CID 97178131) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline.

Molecular Properties

Compound Name6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
PubChem CID97178131
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCCN3)cnc2c1
InChIInChI=1S/C13H14N4O3S/c18-17(19)10-3-4-11-12(6-10)15-7-13(16-11)21(20)8-9-2-1-5-14-9/h3-4,6-7,9,14H,1-2,5,8H2/t9-,21-/m1/s1
InChIKeyXEMKUFAEMMGQGE-AOUSDQRYSA-N
XLogP1.40
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.35
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
CID 71636236
5-nitro-2-[(S)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]pyridine
CID 97177866
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
5-nitro-2-[(R)-[(2S)-pyrrolidin-2-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178081
6-nitro-N-(pyrrolidin-2-ylmethyl)quinoxalin-2-amine;hydrochloride
CID 71635780
2-[(R)-[(2R)-piperidin-2-yl]methylsulfinyl]quinoxaline
CID 97166212
N-methyl-6-nitro-N-[[(2R)-pyrrolidin-2-yl]methyl]quinoxalin-2-amine
CID 97164338
6-nitro-N-[[(2S)-piperidin-2-yl]methyl]quinoxalin-2-amine
CID 97177886
6-nitro-2-(2-piperidin-2-ylethoxy)quinoxaline;hydrochloride
CID 71635812
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97173052
tert-butyl (2S)-2-[[(S)-(6-nitroquinoxalin-2-yl)sulfinyl]methyl]piperidine-1-carboxylate
CID 97173784

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline?
The IUPAC name of 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline (CID 97178131) is 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline.
What is the SMILES notation for 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline?
The canonical SMILES for 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline is O=[N+]([O-])c1ccc2nc([S@](=O)C[C@H]3CCCN3)cnc2c1.
What is the InChIKey of 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline?
The InChIKey is XEMKUFAEMMGQGE-AOUSDQRYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-17(19)10-3-4-11-12(6-10)15-7-13(16-11)21(20)8-9-2-1-5-14-9/h3-4,6-7,9,14H,1-2,5,8H2/t9-,21-/m1/s1.
What are the key properties of 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline?
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline has a molecular weight of 306.35 g/mol, XLogP of 1.40, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline is sourced from PubChem (CID 97178131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).