N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine

C13H10N4O2S — CID 15574322

IUPACN-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ccc2nsnc12
InChIInChI=1S/C13H10N4O2S/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeySGNZKZAAIWQPJN-UHFFFAOYSA-N
MW286.32 g/mol
LogP3.21
Rot. Bonds4

About N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine

N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine (PubChem CID 15574322) has the molecular formula C13H10N4O2S and a molecular weight of 286.32 g/mol. Its IUPAC name is N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine.

Molecular Properties

Compound NameN-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
PubChem CID15574322
Molecular FormulaC13H10N4O2S
Molecular Weight286.32 g/mol
Exact Mass286.05
IUPAC NameN-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine
SMILESO=[N+]([O-])c1c(NCc2ccccc2)ccc2nsnc12
InChIInChI=1S/C13H10N4O2S/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2
InChIKeySGNZKZAAIWQPJN-UHFFFAOYSA-N
XLogP3.21
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.32
LogP ≤ 53.21
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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Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The IUPAC name of N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine (CID 15574322) is N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine.
What is the SMILES notation for N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The canonical SMILES for N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine is O=[N+]([O-])c1c(NCc2ccccc2)ccc2nsnc12.
What is the InChIKey of N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
The InChIKey is SGNZKZAAIWQPJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O2S/c18-17(19)13-11(7-6-10-12(13)16-20-15-10)14-8-9-4-2-1-3-5-9/h1-7,14H,8H2.
What are the key properties of N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine?
N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine has a molecular weight of 286.32 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-nitro-2,1,3-benzothiadiazol-5-amine is sourced from PubChem (CID 15574322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).