4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid

C13H13NO2Se2 — CID 102498527

IUPAC4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
SMILESCC(C#N)(CCC(=O)O)[Se]C(=[Se])c1ccccc1
InChIInChI=1S/C13H13NO2Se2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyCJWWSCPWZYVWEO-UHFFFAOYSA-N
MW373.17 g/mol
LogP1.60
Rot. Bonds6

About 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid

4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid (PubChem CID 102498527) has the molecular formula C13H13NO2Se2 and a molecular weight of 373.17 g/mol. Its IUPAC name is 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid.

Molecular Properties

Compound Name4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
PubChem CID102498527
Molecular FormulaC13H13NO2Se2
Molecular Weight373.17 g/mol
Exact Mass374.93
IUPAC Name4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid
SMILESCC(C#N)(CCC(=O)O)[Se]C(=[Se])c1ccccc1
InChIInChI=1S/C13H13NO2Se2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16)
InChIKeyCJWWSCPWZYVWEO-UHFFFAOYSA-N
XLogP1.60
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.17
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-cyano-4-(phenyltetrasulfanyl)pentanoic acid
CID 172716820
4-cyano-4-phenylheptanoic acid
CID 13260830
4,4-dimethylpentanoic acid;ethyl benzoate
CID 70443031
4-[(4-carboxy-2-cyanobutan-2-yl)diazenyl]-4-cyanopentanoic acid;dihydrochloride
CID 141256752
4-hydroxy-1,4-diphenylpentan-1-one
CID 10634707
acetonitrile;benzoic acid;ethane
CID 143448416
4,4-dihydroxy-1-phenylpentan-1-one
CID 163432539
4-anilino-4-methylhexanoic acid
CID 70438970
benzoyl benzenecarboperoxoate;2-(2-cyanopropan-2-yldiazenyl)-2-methylpropanenitrile
CID 18407465
4-hydroxy-6-oxo-4-phenacyl-6-phenylhexanoic acid
CID 175403925
7-(3-aminopropylamino)-6-(benzenecarbonothioylsulfanyl)-4-cyano-4,6-dimethyl-7-oxoheptanoic acid
CID 88552255
6-(2-aminoethylcarbamoyl)-8-(benzenecarbonothioylsulfanyl)-4-cyano-4,5,5,6,8-pentamethylnonanoic acid
CID 146507503

Frequently Asked Questions

What is the IUPAC name of 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid?
The IUPAC name of 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid (CID 102498527) is 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid.
What is the SMILES notation for 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid?
The canonical SMILES for 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid is CC(C#N)(CCC(=O)O)[Se]C(=[Se])c1ccccc1.
What is the InChIKey of 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid?
The InChIKey is CJWWSCPWZYVWEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2Se2/c1-13(9-14,8-7-11(15)16)18-12(17)10-5-3-2-4-6-10/h2-6H,7-8H2,1H3,(H,15,16).
What are the key properties of 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid?
4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid has a molecular weight of 373.17 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenecarbonoselenoylselanyl)-4-cyanopentanoic acid is sourced from PubChem (CID 102498527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).