2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione

C14H17N3O2 — CID 54206736

IUPAC2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(14(19)17-9-5-6-10-17)16-15-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3/b16-15+
InChIKeyPTACHRSLLRIJDB-FOCLMDBBSA-N
MW259.31 g/mol
LogP2.35
Rot. Bonds4

About 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione

2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione (PubChem CID 54206736) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione.

Molecular Properties

Compound Name2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione
PubChem CID54206736
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione
SMILESCC(=O)C(/N=N/c1ccccc1)C(=O)N1CCCC1
InChIInChI=1S/C14H17N3O2/c1-11(18)13(14(19)17-9-5-6-10-17)16-15-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3/b16-15+
InChIKeyPTACHRSLLRIJDB-FOCLMDBBSA-N
XLogP2.35
TPSA62.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-phenyl-1-pyrrolidin-1-ylethanone
CID 24693981
(2S)-2-amino-1-(azocan-1-yl)-2-phenylethanone
CID 28801220
2-oxopropyl N-phenylazepane-1-carboximidothioate
CID 9458490
2-methoxy-2-phenyl-1-piperidin-1-ylethanone
CID 60775756
[(1R)-2-oxo-1-phenyl-2-pyrrolidin-1-ylethyl] acetate
CID 901702
(2R)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 25233871
(2S)-2-hydroxy-2-phenyl-1-piperidin-1-ylethanone
CID 11257941
(2S)-1-(azepan-1-yl)-2-phenylsulfanylpropan-1-one
CID 28771690
(2S,3R)-3-hydroxy-2-methyl-3-phenyl-1-piperidin-1-ylpropan-1-one
CID 10399733
(2R)-2-(2-bromophenoxy)-1-piperidin-1-ylpropan-1-one
CID 28825799
2-[benzyl(methyl)amino]-1-piperidin-1-ylpropan-1-one
CID 78786454
(2S,3S)-3-amino-1-(azocan-1-yl)-2-methyl-3-phenylpropan-1-one
CID 99627539

Frequently Asked Questions

What is the IUPAC name of 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione?
The IUPAC name of 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione (CID 54206736) is 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione.
What is the SMILES notation for 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione?
The canonical SMILES for 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione is CC(=O)C(/N=N/c1ccccc1)C(=O)N1CCCC1.
What is the InChIKey of 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione?
The InChIKey is PTACHRSLLRIJDB-FOCLMDBBSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-11(18)13(14(19)17-9-5-6-10-17)16-15-12-7-3-2-4-8-12/h2-4,7-8,13H,5-6,9-10H2,1H3/b16-15+.
What are the key properties of 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione?
2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione has a molecular weight of 259.31 g/mol, XLogP of 2.35, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenyldiazenyl-1-pyrrolidin-1-ylbutane-1,3-dione is sourced from PubChem (CID 54206736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).