5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid

C11H11N3O3Se — CID 60662508

IUPAC5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C11H11N3O3Se/c15-9(5-2-6-10(16)17)12-7-3-1-4-8-11(7)14-18-13-8/h1,3-4H,2,5-6H2,(H,12,15)(H,16,17)
InChIKeyFJXYNLVNEJNIPF-UHFFFAOYSA-N
MW312.19 g/mol
LogP0.88
Rot. Bonds5

About 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid

5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid (PubChem CID 60662508) has the molecular formula C11H11N3O3Se and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid.

Molecular Properties

Compound Name5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
PubChem CID60662508
Molecular FormulaC11H11N3O3Se
Molecular Weight312.19 g/mol
Exact Mass313.00
IUPAC Name5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
SMILESO=C(O)CCCC(=O)Nc1cccc2n[se]nc12
InChIInChI=1S/C11H11N3O3Se/c15-9(5-2-6-10(16)17)12-7-3-1-4-8-11(7)14-18-13-8/h1,3-4H,2,5-6H2,(H,12,15)(H,16,17)
InChIKeyFJXYNLVNEJNIPF-UHFFFAOYSA-N
XLogP0.88
TPSA92.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
CID 63307741
ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
CID 60636239
4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 64895809
N-(2,1,3-benzoselenadiazol-4-yl)-2-(cyclopropylamino)acetamide
CID 60843224
N-(2,1,3-benzoselenadiazol-4-yl)-3-(ethylamino)butanamide
CID 62839530
N-(2,1,3-benzoselenadiazol-4-yl)-2-piperazin-1-ylacetamide
CID 54928472
5-(3-chloro-2-fluoroanilino)-5-oxopentanoic acid
CID 43396608
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659
5-[[2-[6-[3-(4-carboxybutanoylamino)-2-pyridinyl]-1,2,4,5-tetrazin-3-yl]-3-pyridinyl]amino]-5-oxopentanoic acid
CID 155426767
6-amino-N-(2,1,3-benzoselenadiazol-4-yl)-2-methylheptanamide
CID 65290319
5-oxo-5-(5,6,7,8-tetrahydronaphthalen-1-ylamino)pentanoic acid
CID 17435174
2-(2,1,3-benzoselenadiazol-4-ylcarbamoyl)pyridine-3-carboxylic acid
CID 63615900

Frequently Asked Questions

What is the IUPAC name of 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The IUPAC name of 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid (CID 60662508) is 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid.
What is the SMILES notation for 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The canonical SMILES for 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid is O=C(O)CCCC(=O)Nc1cccc2n[se]nc12.
What is the InChIKey of 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
The InChIKey is FJXYNLVNEJNIPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O3Se/c15-9(5-2-6-10(16)17)12-7-3-1-4-8-11(7)14-18-13-8/h1,3-4H,2,5-6H2,(H,12,15)(H,16,17).
What are the key properties of 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid?
5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid has a molecular weight of 312.19 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid is sourced from PubChem (CID 60662508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).