N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide

C10H10ClN3OSe — CID 63307741

IUPACN-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1cccc2n[se]nc12
InChIInChI=1S/C10H10ClN3OSe/c11-6-2-5-9(15)12-7-3-1-4-8-10(7)14-16-13-8/h1,3-4H,2,5-6H2,(H,12,15)
InChIKeyXDDJOPSONXZXMC-UHFFFAOYSA-N
MW302.62 g/mol
LogP1.64
Rot. Bonds4

About N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide

N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide (PubChem CID 63307741) has the molecular formula C10H10ClN3OSe and a molecular weight of 302.62 g/mol. Its IUPAC name is N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide.

Molecular Properties

Compound NameN-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
PubChem CID63307741
Molecular FormulaC10H10ClN3OSe
Molecular Weight302.62 g/mol
Exact Mass302.97
IUPAC NameN-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide
SMILESO=C(CCCCl)Nc1cccc2n[se]nc12
InChIInChI=1S/C10H10ClN3OSe/c11-6-2-5-9(15)12-7-3-1-4-8-10(7)14-16-13-8/h1,3-4H,2,5-6H2,(H,12,15)
InChIKeyXDDJOPSONXZXMC-UHFFFAOYSA-N
XLogP1.64
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.62
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 60662508
ethyl 4-(2,1,3-benzoselenadiazol-4-ylamino)-4-oxobutanoate
CID 60636239
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-benzothiadiazol-4-ylcarbamothioyl)-4-chlorobutanamide
CID 4638521
N-(2,1,3-benzoselenadiazol-4-yl)-5-bromopyridine-2-carboxamide
CID 62955088
N-(2,1,3-benzoselenadiazol-4-yl)-2-piperazin-1-ylacetamide
CID 54928472
N-(2,1,3-benzoselenadiazol-4-yl)-1-chloromethanesulfonamide
CID 63665160
4-chloro-N-(2-methyl-3-pyridinyl)butanamide
CID 79042686
N-(2,1,3-benzoselenadiazol-4-yl)-2-chloropyridine-3-carboxamide
CID 60630965
4-amino-5-(2,1,3-benzoselenadiazol-4-ylamino)-5-oxopentanoic acid
CID 64895809
N-(2,1,3-benzoselenadiazol-4-yl)-2-(methylamino)propanamide
CID 62637659

Frequently Asked Questions

What is the IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide?
The IUPAC name of N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide (CID 63307741) is N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide.
What is the SMILES notation for N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide?
The canonical SMILES for N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide is O=C(CCCCl)Nc1cccc2n[se]nc12.
What is the InChIKey of N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide?
The InChIKey is XDDJOPSONXZXMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OSe/c11-6-2-5-9(15)12-7-3-1-4-8-10(7)14-16-13-8/h1,3-4H,2,5-6H2,(H,12,15).
What are the key properties of N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide?
N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide has a molecular weight of 302.62 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,1,3-benzoselenadiazol-4-yl)-4-chlorobutanamide is sourced from PubChem (CID 63307741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).