(4-azido-5-phenylselanylpentyl) acetate

C13H17N3O2Se — CID 10639798

IUPAC(4-azido-5-phenylselanylpentyl) acetate
SMILESCC(=O)OCCCC(C[Se]c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C13H17N3O2Se/c1-11(17)18-9-5-6-12(15-16-14)10-19-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyHIUOGQGRSHATED-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.46
Rot. Bonds8

About (4-azido-5-phenylselanylpentyl) acetate

(4-azido-5-phenylselanylpentyl) acetate (PubChem CID 10639798) has the molecular formula C13H17N3O2Se and a molecular weight of 326.26 g/mol. Its IUPAC name is (4-azido-5-phenylselanylpentyl) acetate.

Molecular Properties

Compound Name(4-azido-5-phenylselanylpentyl) acetate
PubChem CID10639798
Molecular FormulaC13H17N3O2Se
Molecular Weight326.26 g/mol
Exact Mass327.05
IUPAC Name(4-azido-5-phenylselanylpentyl) acetate
SMILESCC(=O)OCCCC(C[Se]c1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C13H17N3O2Se/c1-11(17)18-9-5-6-12(15-16-14)10-19-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3
InChIKeyHIUOGQGRSHATED-UHFFFAOYSA-N
XLogP2.46
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

4-azidopentyl acetate
CID 118324349
9-acetyloxynonyl(triphenyl)phosphanium bromide
CID 11092632
(12-azido-12-methoxydodecyl) acetate
CID 23652046
3-azido-6-phenylhexanoic acid
CID 139971707
[(E)-6-azido-3,7-dimethyl-7-phenylselanyloct-2-enyl] acetate
CID 10739382
ethyl 7-hydroxy-3-oxo-8-phenylselanyloctanoate
CID 10959246
benzoic acid;butyl acetate
CID 67420594
butyl 3-azido-2-hydroxy-3-phenylpropanoate
CID 20606299
benzyl acetate;butyl acetate
CID 158391193
[(2S)-2-acetyloxy-2-(4-azidophenyl)ethyl] acetate
CID 135064135
[(3R)-3-phenylbutyl] acetate
CID 12598598
(2-azido-3-hydroxypropyl) benzoate
CID 59511065

Frequently Asked Questions

What is the IUPAC name of (4-azido-5-phenylselanylpentyl) acetate?
The IUPAC name of (4-azido-5-phenylselanylpentyl) acetate (CID 10639798) is (4-azido-5-phenylselanylpentyl) acetate.
What is the SMILES notation for (4-azido-5-phenylselanylpentyl) acetate?
The canonical SMILES for (4-azido-5-phenylselanylpentyl) acetate is CC(=O)OCCCC(C[Se]c1ccccc1)N=[N+]=[N-].
What is the InChIKey of (4-azido-5-phenylselanylpentyl) acetate?
The InChIKey is HIUOGQGRSHATED-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O2Se/c1-11(17)18-9-5-6-12(15-16-14)10-19-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-10H2,1H3.
What are the key properties of (4-azido-5-phenylselanylpentyl) acetate?
(4-azido-5-phenylselanylpentyl) acetate has a molecular weight of 326.26 g/mol, XLogP of 2.46, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-azido-5-phenylselanylpentyl) acetate is sourced from PubChem (CID 10639798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).