3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

C9H7N5O3S — CID 115548091

IUPAC3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESNc1cccc(C(=O)Nc2nncs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O3S/c10-6-3-1-2-5(7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,10H2,(H,12,13,15)
InChIKeyAXYFENOWZSLYJJ-UHFFFAOYSA-N
MW265.25 g/mol
LogP1.28
Rot. Bonds3

About 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide

3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 115548091) has the molecular formula C9H7N5O3S and a molecular weight of 265.25 g/mol. Its IUPAC name is 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
PubChem CID115548091
Molecular FormulaC9H7N5O3S
Molecular Weight265.25 g/mol
Exact Mass265.03
IUPAC Name3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide
SMILESNc1cccc(C(=O)Nc2nncs2)c1[N+](=O)[O-]
InChIInChI=1S/C9H7N5O3S/c10-6-3-1-2-5(7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,10H2,(H,12,13,15)
InChIKeyAXYFENOWZSLYJJ-UHFFFAOYSA-N
XLogP1.28
TPSA124.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.25
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide (CID 115548091) is 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is Nc1cccc(C(=O)Nc2nncs2)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is AXYFENOWZSLYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N5O3S/c10-6-3-1-2-5(7(6)14(16)17)8(15)12-9-13-11-4-18-9/h1-4H,10H2,(H,12,13,15).
What are the key properties of 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide?
3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 265.25 g/mol, XLogP of 1.28, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-2-nitro-N-(1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 115548091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).