5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione

C16H11N3O4S — CID 11393673

IUPAC5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
SMILESO=[N+]([O-])c1ccc(C2=NNC(=S)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C16H11N3O4S/c20-19(21)11-3-1-9(2-4-11)16-12-7-14-13(22-8-23-14)5-10(12)6-15(24)17-18-16/h1-5,7H,6,8H2,(H,17,24)
InChIKeyQDWYKLFYOQCUIU-UHFFFAOYSA-N
MW341.35 g/mol
LogP2.55
Rot. Bonds2

About 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione

5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione (PubChem CID 11393673) has the molecular formula C16H11N3O4S and a molecular weight of 341.35 g/mol. Its IUPAC name is 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione.

Molecular Properties

Compound Name5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
PubChem CID11393673
Molecular FormulaC16H11N3O4S
Molecular Weight341.35 g/mol
Exact Mass341.05
IUPAC Name5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione
SMILESO=[N+]([O-])c1ccc(C2=NNC(=S)Cc3cc4c(cc32)OCO4)cc1
InChIInChI=1S/C16H11N3O4S/c20-19(21)11-3-1-9(2-4-11)16-12-7-14-13(22-8-23-14)5-10(12)6-15(24)17-18-16/h1-5,7H,6,8H2,(H,17,24)
InChIKeyQDWYKLFYOQCUIU-UHFFFAOYSA-N
XLogP2.55
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.35
LogP ≤ 52.55
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'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The IUPAC name of 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione (CID 11393673) is 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione.
What is the SMILES notation for 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The canonical SMILES for 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione is O=[N+]([O-])c1ccc(C2=NNC(=S)Cc3cc4c(cc32)OCO4)cc1.
What is the InChIKey of 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
The InChIKey is QDWYKLFYOQCUIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11N3O4S/c20-19(21)11-3-1-9(2-4-11)16-12-7-14-13(22-8-23-14)5-10(12)6-15(24)17-18-16/h1-5,7H,6,8H2,(H,17,24).
What are the key properties of 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione?
5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione has a molecular weight of 341.35 g/mol, XLogP of 2.55, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-nitrophenyl)-7,9-dihydro-[1,3]dioxolo[4,5-h][2,3]benzodiazepine-8-thione is sourced from PubChem (CID 11393673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).