2-diazo-2-phenyl-1-piperidin-1-ylethanone

C13H15N3O — CID 85447902

IUPAC2-diazo-2-phenyl-1-piperidin-1-ylethanone
SMILES[N-]=[N+]=C(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C13H15N3O/c14-15-12(11-7-3-1-4-8-11)13(17)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyORQRBJDQSGCAIZ-UHFFFAOYSA-N
MW229.28 g/mol
LogP1.72
Rot. Bonds2

About 2-diazo-2-phenyl-1-piperidin-1-ylethanone

2-diazo-2-phenyl-1-piperidin-1-ylethanone (PubChem CID 85447902) has the molecular formula C13H15N3O and a molecular weight of 229.28 g/mol. Its IUPAC name is 2-diazo-2-phenyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-diazo-2-phenyl-1-piperidin-1-ylethanone
PubChem CID85447902
Molecular FormulaC13H15N3O
Molecular Weight229.28 g/mol
Exact Mass229.12
IUPAC Name2-diazo-2-phenyl-1-piperidin-1-ylethanone
SMILES[N-]=[N+]=C(C(=O)N1CCCCC1)c1ccccc1
InChIInChI=1S/C13H15N3O/c14-15-12(11-7-3-1-4-8-11)13(17)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-10H2
InChIKeyORQRBJDQSGCAIZ-UHFFFAOYSA-N
XLogP1.72
TPSA56.71 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-diazo-2-phenyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-diazo-2-phenyl-1-piperidin-1-ylethanone (CID 85447902) is 2-diazo-2-phenyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-diazo-2-phenyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-diazo-2-phenyl-1-piperidin-1-ylethanone is [N-]=[N+]=C(C(=O)N1CCCCC1)c1ccccc1.
What is the InChIKey of 2-diazo-2-phenyl-1-piperidin-1-ylethanone?
The InChIKey is ORQRBJDQSGCAIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O/c14-15-12(11-7-3-1-4-8-11)13(17)16-9-5-2-6-10-16/h1,3-4,7-8H,2,5-6,9-10H2.
What are the key properties of 2-diazo-2-phenyl-1-piperidin-1-ylethanone?
2-diazo-2-phenyl-1-piperidin-1-ylethanone has a molecular weight of 229.28 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-diazo-2-phenyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 85447902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).