3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline

C14H6ClN3O2S — CID 10543399

IUPAC3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc3sc4cc(Cl)ccc4c3nc2c1
InChIInChI=1S/C14H6ClN3O2S/c15-7-1-3-9-12(5-7)21-14-13(9)16-11-6-8(18(19)20)2-4-10(11)17-14/h1-6H
InChIKeyUYGGCHGMKBUMIW-UHFFFAOYSA-N
MW315.74 g/mol
LogP4.56
Rot. Bonds1

About 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline

3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline (PubChem CID 10543399) has the molecular formula C14H6ClN3O2S and a molecular weight of 315.74 g/mol. Its IUPAC name is 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline.

Molecular Properties

Compound Name3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline
PubChem CID10543399
Molecular FormulaC14H6ClN3O2S
Molecular Weight315.74 g/mol
Exact Mass314.99
IUPAC Name3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline
SMILESO=[N+]([O-])c1ccc2nc3sc4cc(Cl)ccc4c3nc2c1
InChIInChI=1S/C14H6ClN3O2S/c15-7-1-3-9-12(5-7)21-14-13(9)16-11-6-8(18(19)20)2-4-10(11)17-14/h1-6H
InChIKeyUYGGCHGMKBUMIW-UHFFFAOYSA-N
XLogP4.56
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.74
LogP ≤ 54.56
H-Bond Donors ≤ 50
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

4-chloro-7-nitro-[1]benzothiolo[3,2-d]triazine
CID 152778791
2,4-dichloro-7-nitroquinazoline
CID 12703362
N-(6-chloro-1,3-benzothiazol-2-yl)-2,4-dinitrobenzamide
CID 2337296
2-(4-chloro-2-nitrophenoxy)-6-nitro-1,3-benzothiazole
CID 56575862
2-[(E)-2-(4-chlorophenyl)ethenyl]-6-nitro-1,3-benzothiazole
CID 7515538
3-chloro-2-iodo-6-nitro-1-benzothiophene
CID 130884305
6-nitro-1-benzothiophene-2,3-diol
CID 130883313
2-bromo-N-(6-chloro-1,3-benzothiazol-2-yl)-5-nitrobenzamide
CID 4506378
9-chloro-4-iodo-2-isocyano-6-nitroacridine
CID 140768426
2-[(6-chloro-1,3-benzothiazol-2-yl)-(4-nitrobenzoyl)amino]ethyl-dimethylazanium
CID 7507604
2-chloro-7-nitro-1,5-naphthyridine
CID 163817652
2,4-dichloro-6-nitroquinazoline
CID 12703366

Frequently Asked Questions

What is the IUPAC name of 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline?
The IUPAC name of 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline (CID 10543399) is 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline.
What is the SMILES notation for 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline?
The canonical SMILES for 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline is O=[N+]([O-])c1ccc2nc3sc4cc(Cl)ccc4c3nc2c1.
What is the InChIKey of 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline?
The InChIKey is UYGGCHGMKBUMIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6ClN3O2S/c15-7-1-3-9-12(5-7)21-14-13(9)16-11-6-8(18(19)20)2-4-10(11)17-14/h1-6H.
What are the key properties of 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline?
3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline has a molecular weight of 315.74 g/mol, XLogP of 4.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-9-nitro-[1]benzothiolo[2,3-b]quinoxaline is sourced from PubChem (CID 10543399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).