6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline

C13H14N4O3S — CID 71636236

IUPAC6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(S(=O)CC3CCNC3)cnc2c1
InChIInChI=1S/C13H14N4O3S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)21(20)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2
InChIKeyPPAGZHXRNDTUSV-UHFFFAOYSA-N
MW306.35 g/mol
LogP1.26
Rot. Bonds4

About 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline

6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline (PubChem CID 71636236) has the molecular formula C13H14N4O3S and a molecular weight of 306.35 g/mol. Its IUPAC name is 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline.

Molecular Properties

Compound Name6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
PubChem CID71636236
Molecular FormulaC13H14N4O3S
Molecular Weight306.35 g/mol
Exact Mass306.08
IUPAC Name6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline
SMILESO=[N+]([O-])c1ccc2nc(S(=O)CC3CCNC3)cnc2c1
InChIInChI=1S/C13H14N4O3S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)21(20)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2
InChIKeyPPAGZHXRNDTUSV-UHFFFAOYSA-N
XLogP1.26
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 ≤ 51.26
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-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline;hydrochloride
CID 71636235
6-nitro-2-[(S)-[(3R)-piperidin-3-yl]methylsulfinyl]quinoxaline
CID 97178132
6-nitro-2-[(R)-[(2R)-pyrrolidin-2-yl]methylsulfinyl]quinoxaline
CID 97178131
6-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1H-benzimidazole
CID 97177995
5-nitro-2-[(R)-[(3R)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178089
5-nitro-2-[(R)-[(3S)-pyrrolidin-3-yl]methylsulfinyl]-1,3-benzothiazole
CID 97178091
6-nitro-2-[[(3S)-pyrrolidin-3-yl]methylsulfonyl]quinoxaline
CID 97178113
5-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)-1,3-benzothiazole
CID 71636176
6-nitro-2-(pyrrolidin-3-ylmethylsulfonyl)quinoxaline
CID 71636216
6-nitro-2-[[(3S)-piperidin-3-yl]methylsulfanyl]quinoxaline
CID 97178149
6-nitro-2-[2-[(3S)-piperidin-3-yl]ethoxy]quinoxaline
CID 97177904
6-nitro-2-(piperidin-3-ylmethylsulfinyl)-1H-benzimidazole;hydrochloride
CID 71636053

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline?
The IUPAC name of 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline (CID 71636236) is 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline.
What is the SMILES notation for 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline?
The canonical SMILES for 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline is O=[N+]([O-])c1ccc2nc(S(=O)CC3CCNC3)cnc2c1.
What is the InChIKey of 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline?
The InChIKey is PPAGZHXRNDTUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N4O3S/c18-17(19)10-1-2-11-12(5-10)15-7-13(16-11)21(20)8-9-3-4-14-6-9/h1-2,5,7,9,14H,3-4,6,8H2.
What are the key properties of 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline?
6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline has a molecular weight of 306.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2-(pyrrolidin-3-ylmethylsulfinyl)quinoxaline is sourced from PubChem (CID 71636236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).