(E)-2-(oxaloamino)pent-2-enedioic acid

C7H7NO7 — CID 163489301

IUPAC(E)-2-(oxaloamino)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H7NO7/c9-4(10)2-1-3(6(12)13)8-5(11)7(14)15/h1H,2H2,(H,8,11)(H,9,10)(H,12,13)(H,14,15)/b3-1+
InChIKeyCLEWSBVLECQTAO-HNQUOIGGSA-N
MW217.13 g/mol
LogP-1.37
Rot. Bonds4

About (E)-2-(oxaloamino)pent-2-enedioic acid

(E)-2-(oxaloamino)pent-2-enedioic acid (PubChem CID 163489301) has the molecular formula C7H7NO7 and a molecular weight of 217.13 g/mol. Its IUPAC name is (E)-2-(oxaloamino)pent-2-enedioic acid.

Molecular Properties

Compound Name(E)-2-(oxaloamino)pent-2-enedioic acid
PubChem CID163489301
Molecular FormulaC7H7NO7
Molecular Weight217.13 g/mol
Exact Mass217.02
IUPAC Name(E)-2-(oxaloamino)pent-2-enedioic acid
SMILESO=C(O)C/C=C(/NC(=O)C(=O)O)C(=O)O
InChIInChI=1S/C7H7NO7/c9-4(10)2-1-3(6(12)13)8-5(11)7(14)15/h1H,2H2,(H,8,11)(H,9,10)(H,12,13)(H,14,15)/b3-1+
InChIKeyCLEWSBVLECQTAO-HNQUOIGGSA-N
XLogP-1.37
TPSA141.00 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.13
LogP ≤ 5-1.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-(oxaloamino)pent-2-enedioic acid?
The IUPAC name of (E)-2-(oxaloamino)pent-2-enedioic acid (CID 163489301) is (E)-2-(oxaloamino)pent-2-enedioic acid.
What is the SMILES notation for (E)-2-(oxaloamino)pent-2-enedioic acid?
The canonical SMILES for (E)-2-(oxaloamino)pent-2-enedioic acid is O=C(O)C/C=C(/NC(=O)C(=O)O)C(=O)O.
What is the InChIKey of (E)-2-(oxaloamino)pent-2-enedioic acid?
The InChIKey is CLEWSBVLECQTAO-HNQUOIGGSA-N. The full InChI is InChI=1S/C7H7NO7/c9-4(10)2-1-3(6(12)13)8-5(11)7(14)15/h1H,2H2,(H,8,11)(H,9,10)(H,12,13)(H,14,15)/b3-1+.
What are the key properties of (E)-2-(oxaloamino)pent-2-enedioic acid?
(E)-2-(oxaloamino)pent-2-enedioic acid has a molecular weight of 217.13 g/mol, XLogP of -1.37, 4 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(oxaloamino)pent-2-enedioic acid is sourced from PubChem (CID 163489301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).