2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid

C9H8N4O4SSe — CID 155694597

IUPAC2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
SMILESNC(C[Se]c1ccc([N+](=O)[O-])c2nsnc12)C(=O)O
InChIInChI=1S/C9H8N4O4SSe/c10-4(9(14)15)3-19-6-2-1-5(13(16)17)7-8(6)12-18-11-7/h1-2,4H,3,10H2,(H,14,15)
InChIKeyUIBXVSNQBSCCRO-UHFFFAOYSA-N
MW347.21 g/mol
LogP-0.24
Rot. Bonds5

About 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid

2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid (PubChem CID 155694597) has the molecular formula C9H8N4O4SSe and a molecular weight of 347.21 g/mol. Its IUPAC name is 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid.

Molecular Properties

Compound Name2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
PubChem CID155694597
Molecular FormulaC9H8N4O4SSe
Molecular Weight347.21 g/mol
Exact Mass347.94
IUPAC Name2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid
SMILESNC(C[Se]c1ccc([N+](=O)[O-])c2nsnc12)C(=O)O
InChIInChI=1S/C9H8N4O4SSe/c10-4(9(14)15)3-19-6-2-1-5(13(16)17)7-8(6)12-18-11-7/h1-2,4H,3,10H2,(H,14,15)
InChIKeyUIBXVSNQBSCCRO-UHFFFAOYSA-N
XLogP-0.24
TPSA132.24 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.21
LogP ≤ 5-0.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)sulfanyl]propanoic acid
CID 155694610
ethyl 2-nitro-2-(4-nitro-2,1,3-benzothiadiazol-7-yl)acetate
CID 22016136
7-ethyl-4-nitro-2,1,3-benzothiadiazole
CID 12998507
2-amino-3-[(4-nitro-2,1,3-benzoselenadiazol-7-yl)amino]propanoic acid
CID 155694543
(2S)-2-amino-3-(2-nitrophenyl)sulfanylpropanoic acid
CID 13375100
2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22016149
CID 87882698
CID 87882698
2-amino-3-(4-hydroxy-2,6-dinitrophenyl)propanoic acid
CID 175337913
(2S)-2-amino-3-[(2R)-2-amino-2-carboxyethyl]selanylpropanoic acid
CID 163103371
sodium 2-(4-nitro-2,1,3-benzothiadiazol-7-yl)-2-(2-nitrophenyl)acetonitrile
CID 22508232
2-amino-3-(2-fluoro-6-nitrophenyl)propanoic acid
CID 75993446
(2R)-2-amino-3-(4-hydroxy-2-nitrophenyl)propanoic acid
CID 134160007

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid?
The IUPAC name of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid (CID 155694597) is 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid.
What is the SMILES notation for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid?
The canonical SMILES for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid is NC(C[Se]c1ccc([N+](=O)[O-])c2nsnc12)C(=O)O.
What is the InChIKey of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid?
The InChIKey is UIBXVSNQBSCCRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O4SSe/c10-4(9(14)15)3-19-6-2-1-5(13(16)17)7-8(6)12-18-11-7/h1-2,4H,3,10H2,(H,14,15).
What are the key properties of 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid?
2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid has a molecular weight of 347.21 g/mol, XLogP of -0.24, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(7-nitro-2,1,3-benzothiadiazol-4-yl)selanyl]propanoic acid is sourced from PubChem (CID 155694597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).