2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide

C6H8N2O5 — CID 5459323

IUPAC2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C\C(=O)N/C=C/C(=O)O
InChIInChI=1S/C6H8N2O5/c1-13-8(12)4-5(9)7-3-2-6(10)11/h2-4H,1H3,(H,7,9)(H,10,11)/b3-2+,8-4-
InChIKeyUBAVPHLFRVPRCI-HOJFPOIOSA-N
MW188.14 g/mol
LogP-1.16
Rot. Bonds4

About 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide

2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide (PubChem CID 5459323) has the molecular formula C6H8N2O5 and a molecular weight of 188.14 g/mol. Its IUPAC name is 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide.

Molecular Properties

Compound Name2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide
PubChem CID5459323
Molecular FormulaC6H8N2O5
Molecular Weight188.14 g/mol
Exact Mass188.04
IUPAC Name2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide
SMILESCO/[N+]([O-])=C\C(=O)N/C=C/C(=O)O
InChIInChI=1S/C6H8N2O5/c1-13-8(12)4-5(9)7-3-2-6(10)11/h2-4H,1H3,(H,7,9)(H,10,11)/b3-2+,8-4-
InChIKeyUBAVPHLFRVPRCI-HOJFPOIOSA-N
XLogP-1.16
TPSA101.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.14
LogP ≤ 5-1.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide?
The IUPAC name of 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide (CID 5459323) is 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide.
What is the SMILES notation for 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide?
The canonical SMILES for 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide is CO/[N+]([O-])=C\C(=O)N/C=C/C(=O)O.
What is the InChIKey of 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide?
The InChIKey is UBAVPHLFRVPRCI-HOJFPOIOSA-N. The full InChI is InChI=1S/C6H8N2O5/c1-13-8(12)4-5(9)7-3-2-6(10)11/h2-4H,1H3,(H,7,9)(H,10,11)/b3-2+,8-4-.
What are the key properties of 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide?
2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide has a molecular weight of 188.14 g/mol, XLogP of -1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(E)-2-carboxyethenyl]amino]-N-methoxy-2-oxoethanimine oxide is sourced from PubChem (CID 5459323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).