(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one

C11H15NO3 — CID 166527596

IUPAC(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCOC1=C/C(=C/N(O)CC)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-3-12(14)8-9-5-6-10(13)11(7-9)15-4-2/h5-8,14H,3-4H2,1-2H3/b9-8+
InChIKeyLBPCXHZYVDTQHE-CMDGGOBGSA-N
MW209.24 g/mol
LogP1.64
Rot. Bonds4

About (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one

(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 166527596) has the molecular formula C11H15NO3 and a molecular weight of 209.24 g/mol. Its IUPAC name is (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID166527596
Molecular FormulaC11H15NO3
Molecular Weight209.24 g/mol
Exact Mass209.11
IUPAC Name(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCOC1=C/C(=C/N(O)CC)C=CC1=O
InChIInChI=1S/C11H15NO3/c1-3-12(14)8-9-5-6-10(13)11(7-9)15-4-2/h5-8,14H,3-4H2,1-2H3/b9-8+
InChIKeyLBPCXHZYVDTQHE-CMDGGOBGSA-N
XLogP1.64
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.24
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 166527596) is (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one is CCOC1=C/C(=C/N(O)CC)C=CC1=O.
What is the InChIKey of (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is LBPCXHZYVDTQHE-CMDGGOBGSA-N. The full InChI is InChI=1S/C11H15NO3/c1-3-12(14)8-9-5-6-10(13)11(7-9)15-4-2/h5-8,14H,3-4H2,1-2H3/b9-8+.
What are the key properties of (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one?
(4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 209.24 g/mol, XLogP of 1.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethoxy-4-[[ethyl(hydroxy)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 166527596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).