2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole

C11H12N4O2S — CID 56611343

IUPAC2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole
SMILESCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)S1
InChIInChI=1S/C11H12N4O2S/c1-2-13-5-6-14-10-4-3-8(15(16)17)7-9(10)12-11(14)18-13/h3-4,7H,2,5-6H2,1H3
InChIKeyBAZFXOCAFQGFHZ-UHFFFAOYSA-N
MW264.31 g/mol
LogP2.29
Rot. Bonds2

About 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole

2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole (PubChem CID 56611343) has the molecular formula C11H12N4O2S and a molecular weight of 264.31 g/mol. Its IUPAC name is 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole.

Molecular Properties

Compound Name2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole
PubChem CID56611343
Molecular FormulaC11H12N4O2S
Molecular Weight264.31 g/mol
Exact Mass264.07
IUPAC Name2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole
SMILESCCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)S1
InChIInChI=1S/C11H12N4O2S/c1-2-13-5-6-14-10-4-3-8(15(16)17)7-9(10)12-11(14)18-13/h3-4,7H,2,5-6H2,1H3
InChIKeyBAZFXOCAFQGFHZ-UHFFFAOYSA-N
XLogP2.29
TPSA64.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.29
H-Bond Donors ≤ 50
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': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole?
The IUPAC name of 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole (CID 56611343) is 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole.
What is the SMILES notation for 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole?
The canonical SMILES for 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole is CCN1CCn2c(nc3cc([N+](=O)[O-])ccc32)S1.
What is the InChIKey of 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole?
The InChIKey is BAZFXOCAFQGFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N4O2S/c1-2-13-5-6-14-10-4-3-8(15(16)17)7-9(10)12-11(14)18-13/h3-4,7H,2,5-6H2,1H3.
What are the key properties of 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole?
2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole has a molecular weight of 264.31 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-8-nitro-3,4-dihydro-[1,2,5]thiadiazino[5,6-a]benzimidazole is sourced from PubChem (CID 56611343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).