dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate

C11H12N4O5 — CID 11616122

IUPACdimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(/O/N=C(\N)c1cnccn1)C(=O)OC
InChIInChI=1S/C11H12N4O5/c1-18-9(16)5-8(11(17)19-2)20-15-10(12)7-6-13-3-4-14-7/h3-6H,1-2H3,(H2,12,15)/b8-5+
InChIKeyPKRCGKWUAXKQJH-VMPITWQZSA-N
MW280.24 g/mol
LogP-0.66
Rot. Bonds5

About dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate

dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate (PubChem CID 11616122) has the molecular formula C11H12N4O5 and a molecular weight of 280.24 g/mol. Its IUPAC name is dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate
PubChem CID11616122
Molecular FormulaC11H12N4O5
Molecular Weight280.24 g/mol
Exact Mass280.08
IUPAC Namedimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate
SMILESCOC(=O)/C=C(/O/N=C(\N)c1cnccn1)C(=O)OC
InChIInChI=1S/C11H12N4O5/c1-18-9(16)5-8(11(17)19-2)20-15-10(12)7-6-13-3-4-14-7/h3-6H,1-2H3,(H2,12,15)/b8-5+
InChIKeyPKRCGKWUAXKQJH-VMPITWQZSA-N
XLogP-0.66
TPSA125.99 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 5-0.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate?
The IUPAC name of dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate (CID 11616122) is dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate?
The canonical SMILES for dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate is COC(=O)/C=C(/O/N=C(\N)c1cnccn1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate?
The InChIKey is PKRCGKWUAXKQJH-VMPITWQZSA-N. The full InChI is InChI=1S/C11H12N4O5/c1-18-9(16)5-8(11(17)19-2)20-15-10(12)7-6-13-3-4-14-7/h3-6H,1-2H3,(H2,12,15)/b8-5+.
What are the key properties of dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate?
dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate has a molecular weight of 280.24 g/mol, XLogP of -0.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-[(Z)-[amino(pyrazin-2-yl)methylidene]amino]oxybut-2-enedioate is sourced from PubChem (CID 11616122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).