dimethyl 4-diazopent-2-enedioate

C7H8N2O4 — CID 85361060

IUPACdimethyl 4-diazopent-2-enedioate
SMILESCOC(=O)C=CC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8)7(11)13-2/h3-4H,1-2H3
InChIKeyIUCKQOONEJALMM-UHFFFAOYSA-N
MW184.15 g/mol
LogP-0.44
Rot. Bonds3

About dimethyl 4-diazopent-2-enedioate

dimethyl 4-diazopent-2-enedioate (PubChem CID 85361060) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is dimethyl 4-diazopent-2-enedioate.

Molecular Properties

Compound Namedimethyl 4-diazopent-2-enedioate
PubChem CID85361060
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Namedimethyl 4-diazopent-2-enedioate
SMILESCOC(=O)C=CC(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8)7(11)13-2/h3-4H,1-2H3
InChIKeyIUCKQOONEJALMM-UHFFFAOYSA-N
XLogP-0.44
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.15
LogP ≤ 5-0.44
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 dimethyl 4-diazopent-2-enedioate?
The IUPAC name of dimethyl 4-diazopent-2-enedioate (CID 85361060) is dimethyl 4-diazopent-2-enedioate.
What is the SMILES notation for dimethyl 4-diazopent-2-enedioate?
The canonical SMILES for dimethyl 4-diazopent-2-enedioate is COC(=O)C=CC(=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl 4-diazopent-2-enedioate?
The InChIKey is IUCKQOONEJALMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8N2O4/c1-12-6(10)4-3-5(9-8)7(11)13-2/h3-4H,1-2H3.
What are the key properties of dimethyl 4-diazopent-2-enedioate?
dimethyl 4-diazopent-2-enedioate has a molecular weight of 184.15 g/mol, XLogP of -0.44, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 4-diazopent-2-enedioate is sourced from PubChem (CID 85361060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).