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

C8H10N2O4 — CID 137292201

IUPAC1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H10N2O4/c1-3-14-7(11)5-4-6(10-9)8(12)13-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyWVMUTLHWLMYWSB-SNAWJCMRSA-N
MW198.18 g/mol
LogP-0.05
Rot. Bonds4

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

1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate (PubChem CID 137292201) has the molecular formula C8H10N2O4 and a molecular weight of 198.18 g/mol. Its IUPAC name is 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate.

Molecular Properties

Compound Name1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate
PubChem CID137292201
Molecular FormulaC8H10N2O4
Molecular Weight198.18 g/mol
Exact Mass198.06
IUPAC Name1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate
SMILESCCOC(=O)/C=C/C(=[N+]=[N-])C(=O)OC
InChIInChI=1S/C8H10N2O4/c1-3-14-7(11)5-4-6(10-9)8(12)13-2/h4-5H,3H2,1-2H3/b5-4+
InChIKeyWVMUTLHWLMYWSB-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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Related Compounds

diethyl (2E)-4-diazo-2-pentenedioate
CID 92035412
Dimethyl trans-4-diazopent-2-enedioate
CID 101242652
diethyl (E)-4-diazo-3-methylpent-2-enedioate
CID 102415877
[(Z)-hex-2-enyl] 2-diazopropanoate
CID 135443706
5-O-ethyl 1-O-methyl (E)-4-diazo-2-methylpent-2-enedioate
CID 135765295
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate
CID 137294135
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
ethyl (E,4E)-4-acetyloxyiminopent-2-enoate
CID 156787062
diethyl (E,4E)-4-hydroxyiminopent-2-enedioate
CID 6405713

Frequently Asked Questions

What is the IUPAC name of 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate?
The IUPAC name of 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate (CID 137292201) is 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate.
What is the SMILES notation for 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate?
The canonical SMILES for 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate is CCOC(=O)/C=C/C(=[N+]=[N-])C(=O)OC.
What is the InChIKey of 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate?
The InChIKey is WVMUTLHWLMYWSB-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H10N2O4/c1-3-14-7(11)5-4-6(10-9)8(12)13-2/h4-5H,3H2,1-2H3/b5-4+.
What are the key properties of 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate?
1-O-ethyl 5-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 1-O-ethyl 5-O-methyl (E)-4-diazopent-2-enedioate is sourced from PubChem (CID 137292201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).