1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone

C8H9N5O2 — CID 140558497

IUPAC1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone
SMILES[2H]N1C(C(=O)C=[N+]=[N-])CCC1C(=O)C=[N+]=[N-]
InChIInChI=1S/C8H9N5O2/c9-11-3-7(14)5-1-2-6(13-5)8(15)4-12-10/h3-6,13H,1-2H2/i/hD
InChIKeyOYGGUTHZCAEGMI-DYCDLGHISA-N
MW208.20 g/mol
LogP-1.15
Rot. Bonds4

About 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone

1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone (PubChem CID 140558497) has the molecular formula C8H9N5O2 and a molecular weight of 208.20 g/mol. Its IUPAC name is 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone.

Molecular Properties

Compound Name1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone
PubChem CID140558497
Molecular FormulaC8H9N5O2
Molecular Weight208.20 g/mol
Exact Mass208.08
IUPAC Name1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone
SMILES[2H]N1C(C(=O)C=[N+]=[N-])CCC1C(=O)C=[N+]=[N-]
InChIInChI=1S/C8H9N5O2/c9-11-3-7(14)5-1-2-6(13-5)8(15)4-12-10/h3-6,13H,1-2H2/i/hD
InChIKeyOYGGUTHZCAEGMI-DYCDLGHISA-N
XLogP-1.15
TPSA118.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.20
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone?
The IUPAC name of 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone (CID 140558497) is 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone.
What is the SMILES notation for 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone?
The canonical SMILES for 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone is [2H]N1C(C(=O)C=[N+]=[N-])CCC1C(=O)C=[N+]=[N-].
What is the InChIKey of 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone?
The InChIKey is OYGGUTHZCAEGMI-DYCDLGHISA-N. The full InChI is InChI=1S/C8H9N5O2/c9-11-3-7(14)5-1-2-6(13-5)8(15)4-12-10/h3-6,13H,1-2H2/i/hD.
What are the key properties of 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone?
1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone has a molecular weight of 208.20 g/mol, XLogP of -1.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-deuterio-5-[(2E)-2-diazoacetyl]pyrrolidin-2-yl]-2-diazoethanone is sourced from PubChem (CID 140558497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).