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

C10H13NO3 — CID 166527670

IUPAC(4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCOC1=C/C(=C/N(C)O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-3-14-10-6-8(7-11(2)13)4-5-9(10)12/h4-7,13H,3H2,1-2H3/b8-7+
InChIKeyGEAPSRFNEIEFTB-BQYQJAHWSA-N
MW195.22 g/mol
LogP1.25
Rot. Bonds3

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

(4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one (PubChem CID 166527670) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one
PubChem CID166527670
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Name(4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one
SMILESCCOC1=C/C(=C/N(C)O)C=CC1=O
InChIInChI=1S/C10H13NO3/c1-3-14-10-6-8(7-11(2)13)4-5-9(10)12/h4-7,13H,3H2,1-2H3/b8-7+
InChIKeyGEAPSRFNEIEFTB-BQYQJAHWSA-N
XLogP1.25
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one (CID 166527670) is (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one is CCOC1=C/C(=C/N(C)O)C=CC1=O.
What is the InChIKey of (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is GEAPSRFNEIEFTB-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H13NO3/c1-3-14-10-6-8(7-11(2)13)4-5-9(10)12/h4-7,13H,3H2,1-2H3/b8-7+.
What are the key properties of (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one?
(4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 195.22 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-ethoxy-4-[[hydroxy(methyl)amino]methylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 166527670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).