N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

C13H8N4O3S — CID 1238373

IUPACN-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8N4O3S/c18-13(8-4-5-11-12(6-8)16-21-15-11)14-9-2-1-3-10(7-9)17(19)20/h1-7H,(H,14,18)
InChIKeyZZNTWHAXOMCKDG-UHFFFAOYSA-N
MW300.30 g/mol
LogP2.85
Rot. Bonds3

About N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide

N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (PubChem CID 1238373) has the molecular formula C13H8N4O3S and a molecular weight of 300.30 g/mol. Its IUPAC name is N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.

Molecular Properties

Compound NameN-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
PubChem CID1238373
Molecular FormulaC13H8N4O3S
Molecular Weight300.30 g/mol
Exact Mass300.03
IUPAC NameN-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide
SMILESO=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nsnc2c1
InChIInChI=1S/C13H8N4O3S/c18-13(8-4-5-11-12(6-8)16-21-15-11)14-9-2-1-3-10(7-9)17(19)20/h1-7H,(H,14,18)
InChIKeyZZNTWHAXOMCKDG-UHFFFAOYSA-N
XLogP2.85
TPSA98.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.30
LogP ≤ 52.85
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-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The IUPAC name of N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide (CID 1238373) is N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide.
What is the SMILES notation for N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The canonical SMILES for N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is O=C(Nc1cccc([N+](=O)[O-])c1)c1ccc2nsnc2c1.
What is the InChIKey of N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
The InChIKey is ZZNTWHAXOMCKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8N4O3S/c18-13(8-4-5-11-12(6-8)16-21-15-11)14-9-2-1-3-10(7-9)17(19)20/h1-7H,(H,14,18).
What are the key properties of N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide?
N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide has a molecular weight of 300.30 g/mol, XLogP of 2.85, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-nitrophenyl)-2,1,3-benzothiadiazole-5-carboxamide is sourced from PubChem (CID 1238373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).