dimethyl (E)-4-diazopent-2-enedioate

C7H8N2O4 — CID 101242652

IUPACdimethyl (E)-4-diazopent-2-enedioate
SMILESCOC(=O)/C=C/C(=[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/b4-3+
InChIKeyIUCKQOONEJALMM-ONEGZZNKSA-N
MW184.15 g/mol
LogP-0.44
Rot. Bonds3

About dimethyl (E)-4-diazopent-2-enedioate

dimethyl (E)-4-diazopent-2-enedioate (PubChem CID 101242652) has the molecular formula C7H8N2O4 and a molecular weight of 184.15 g/mol. Its IUPAC name is dimethyl (E)-4-diazopent-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-4-diazopent-2-enedioate
PubChem CID101242652
Molecular FormulaC7H8N2O4
Molecular Weight184.15 g/mol
Exact Mass184.05
IUPAC Namedimethyl (E)-4-diazopent-2-enedioate
SMILESCOC(=O)/C=C/C(=[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/b4-3+
InChIKeyIUCKQOONEJALMM-ONEGZZNKSA-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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Related Compounds

diethyl (2E)-4-diazo-2-pentenedioate
CID 92035412
5-O-ethyl 1-O-methyl (E)-4-diazo-2-methylpent-2-enedioate
CID 135765295
1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate
CID 137292201
Qwakoajligkics-lhohztissa-
CID 15741263
Qwakoajligkics-salqqrkasa-
CID 21596684
Diethyl 4-diazopent-2-enedioate
CID 71333242
Dimethyl 4-diazopent-2-enedioate
CID 85361060
Dipropan-2-yl 4-diazopent-2-enedioate
CID 155670773
Ditert-butyl 4-diazopent-2-enedioate
CID 155670776
diethyl (Z)-4-diazopent-2-enedioate
CID 102321086
5-O-ethyl 1-O-methyl (E)-4-diazopent-2-enedioate
CID 122375067
diethyl (E)-4-diazo-2-methylpent-2-enedioate
CID 136773234

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-4-diazopent-2-enedioate?
The IUPAC name of dimethyl (E)-4-diazopent-2-enedioate (CID 101242652) is dimethyl (E)-4-diazopent-2-enedioate.
What is the SMILES notation for dimethyl (E)-4-diazopent-2-enedioate?
The canonical SMILES for dimethyl (E)-4-diazopent-2-enedioate is COC(=O)/C=C/C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of dimethyl (E)-4-diazopent-2-enedioate?
The InChIKey is IUCKQOONEJALMM-ONEGZZNKSA-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/b4-3+.
What are the key properties of dimethyl (E)-4-diazopent-2-enedioate?
dimethyl (E)-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 (E)-4-diazopent-2-enedioate is sourced from PubChem (CID 101242652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).