5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate

C8H10N2O4 — CID 122375067

IUPAC5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate
SMILESCCOC(=O)C(/C=C/C(=O)OC)=[N+]=[N-]
InChIInChI=1S/C8H10N2O4/c1-3-14-8(12)6(10-9)4-5-7(11)13-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyJJIRWEUNWCNFOT-SNAWJCMRSA-N
MW198.18 g/mol
LogP-0.05
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate

5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate (PubChem CID 122375067) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate
PubChem CID122375067
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate
SMILESCCOC(=O)C(/C=C/C(=O)OC)=[N+]=[N-]
InChIInChI=1S/C8H10N2O4/c1-3-14-8(12)6(10-9)4-5-7(11)13-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyJJIRWEUNWCNFOT-SNAWJCMRSA-N
XLogP-0.05
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.18
LogP ≤ 5-0.05
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': 'Michael_acceptor_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 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate (CID 122375067) is 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate is CCOC(=O)C(/C=C/C(=O)OC)=[N+]=[N-].
What is the InChIKey of 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate?
The InChIKey is JJIRWEUNWCNFOT-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-14-8(12)6(10-9)4-5-7(11)13-2/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate?
5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate has a molecular weight of 198.18 g/mol, XLogP of -0.05, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate is sourced from PubChem (CID 122375067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).