5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate

C9H12N2O4 — CID 137294135

IUPAC5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(C)=C\C(=O)OC
InChIInChI=1S/C9H12N2O4/c1-4-15-9(13)8(11-10)6(2)5-7(12)14-3/h5H,4H2,1-3H3/b6-5-
InChIKeyJIKDMFBZWGZVAL-WAYWQWQTSA-N
MW212.20 g/mol
LogP0.34
Rot. Bonds4

About 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate

5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate (PubChem CID 137294135) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate.

Molecular Properties

Compound Name5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate
PubChem CID137294135
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Name5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate
SMILESCCOC(=O)C(=[N+]=[N-])/C(C)=C\C(=O)OC
InChIInChI=1S/C9H12N2O4/c1-4-15-9(13)8(11-10)6(2)5-7(12)14-3/h5H,4H2,1-3H3/b6-5-
InChIKeyJIKDMFBZWGZVAL-WAYWQWQTSA-N
XLogP0.34
TPSA89.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 50.34
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 (Z)-4-diazo-3-methylpent-2-enedioate?
The IUPAC name of 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate (CID 137294135) is 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate.
What is the SMILES notation for 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate?
The canonical SMILES for 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate is CCOC(=O)C(=[N+]=[N-])/C(C)=C\C(=O)OC.
What is the InChIKey of 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate?
The InChIKey is JIKDMFBZWGZVAL-WAYWQWQTSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4-15-9(13)8(11-10)6(2)5-7(12)14-3/h5H,4H2,1-3H3/b6-5-.
What are the key properties of 5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate?
5-O-ethyl 1-O-methyl (Z)-4-diazo-3-methylpent-2-enedioate has a molecular weight of 212.20 g/mol, XLogP of 0.34, 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 (Z)-4-diazo-3-methylpent-2-enedioate is sourced from PubChem (CID 137294135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).