[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium

C9H12NO2+ — CID 102572685

IUPAC[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C/C(=C\CNC)C=C1O
InChIInChI=1S/C9H11NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-4,6,10,12H,5H2,1H3/p+1/b7-4+
InChIKeyVEQRTXICYSPYBQ-QPJJXVBHSA-O
MW166.20 g/mol
LogP0.69
Rot. Bonds2

About [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium

[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium (PubChem CID 102572685) has the molecular formula C9H12NO2+ and a molecular weight of 166.20 g/mol. Its IUPAC name is [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium.

Molecular Properties

Compound Name[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
PubChem CID102572685
Molecular FormulaC9H12NO2+
Molecular Weight166.20 g/mol
Exact Mass166.09
IUPAC Name[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium
SMILES[H]/[O+]=C1\C=C/C(=C\CNC)C=C1O
InChIInChI=1S/C9H11NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-4,6,10,12H,5H2,1H3/p+1/b7-4+
InChIKeyVEQRTXICYSPYBQ-QPJJXVBHSA-O
XLogP0.69
TPSA53.66 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.20
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium 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-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The IUPAC name of [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium (CID 102572685) is [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium.
What is the SMILES notation for [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The canonical SMILES for [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium is [H]/[O+]=C1\C=C/C(=C\CNC)C=C1O.
What is the InChIKey of [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
The InChIKey is VEQRTXICYSPYBQ-QPJJXVBHSA-O. The full InChI is InChI=1S/C9H11NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-4,6,10,12H,5H2,1H3/p+1/b7-4+.
What are the key properties of [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium?
[(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium has a molecular weight of 166.20 g/mol, XLogP of 0.69, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-ylidene]oxidanium is sourced from PubChem (CID 102572685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).