(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid

C11H11NO4 — CID 6474831

IUPAC(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NOCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChIKeyJFUGHCIHXPQYTE-VOTSOKGWSA-N
MW221.21 g/mol
LogP0.88
Rot. Bonds5

About (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid

(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid (PubChem CID 6474831) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
PubChem CID6474831
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid
SMILESO=C(O)/C=C/C(=O)NOCc1ccccc1
InChIInChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+
InChIKeyJFUGHCIHXPQYTE-VOTSOKGWSA-N
XLogP0.88
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 50.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

CID 70318
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CID 6449395
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CID 24838870
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CID 322231
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CID 16112567
CID 16112567
CID 46224089
CID 46224089
CID 11808064
CID 11808064
CID 467650
CID 467650
CID 5368484
CID 5368484
CID 5129184
CID 5129184
CID 15638264
CID 15638264
CID 15739368
CID 15739368

Frequently Asked Questions

What is the IUPAC name of (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The IUPAC name of (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid (CID 6474831) is (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid.
What is the SMILES notation for (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The canonical SMILES for (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid is O=C(O)/C=C/C(=O)NOCc1ccccc1.
What is the InChIKey of (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
The InChIKey is JFUGHCIHXPQYTE-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H11NO4/c13-10(6-7-11(14)15)12-16-8-9-4-2-1-3-5-9/h1-7H,8H2,(H,12,13)(H,14,15)/b7-6+.
What are the key properties of (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid?
(E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid has a molecular weight of 221.21 g/mol, XLogP of 0.88, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-oxo-4-(phenylmethoxyamino)but-2-enoic acid is sourced from PubChem (CID 6474831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).