[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate

C10H10N4O4 — CID 101372875

IUPAC[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/C=C/COC(=O)C=[N+]=[N-]
InChIInChI=1S/C10H10N4O4/c11-13-7-9(15)17-5-3-1-2-4-6-18-10(16)8-14-12/h1-4,7-8H,5-6H2/b3-1+,4-2+
InChIKeyPDGZQVVCKBESBD-ZPUQHVIOSA-N
MW250.21 g/mol
LogP-0.21
Rot. Bonds7

About [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate

[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate (PubChem CID 101372875) has the molecular formula C10H10N4O4 and a molecular weight of 250.21 g/mol. Its IUPAC name is [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate.

Molecular Properties

Compound Name[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate
PubChem CID101372875
Molecular FormulaC10H10N4O4
Molecular Weight250.21 g/mol
Exact Mass250.07
IUPAC Name[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate
SMILES[N-]=[N+]=CC(=O)OC/C=C/C=C/COC(=O)C=[N+]=[N-]
InChIInChI=1S/C10H10N4O4/c11-13-7-9(15)17-5-3-1-2-4-6-18-10(16)8-14-12/h1-4,7-8H,5-6H2/b3-1+,4-2+
InChIKeyPDGZQVVCKBESBD-ZPUQHVIOSA-N
XLogP-0.21
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.21
LogP ≤ 5-0.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate?
The IUPAC name of [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate (CID 101372875) is [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate.
What is the SMILES notation for [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate?
The canonical SMILES for [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate is [N-]=[N+]=CC(=O)OC/C=C/C=C/COC(=O)C=[N+]=[N-].
What is the InChIKey of [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate?
The InChIKey is PDGZQVVCKBESBD-ZPUQHVIOSA-N. The full InChI is InChI=1S/C10H10N4O4/c11-13-7-9(15)17-5-3-1-2-4-6-18-10(16)8-14-12/h1-4,7-8H,5-6H2/b3-1+,4-2+.
What are the key properties of [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate?
[(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate has a molecular weight of 250.21 g/mol, XLogP of -0.21, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4E)-6-(2-diazoacetyl)oxyhexa-2,4-dienyl] 2-diazoacetate is sourced from PubChem (CID 101372875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).