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

C9H11NO2 — CID 102572686

IUPAC(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCNC/C=C1\C=CC(=O)C(O)=C1
InChIInChI=1S/C9H11NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-4,6,10,12H,5H2,1H3/b7-4+
InChIKeyVEQRTXICYSPYBQ-QPJJXVBHSA-N
MW165.19 g/mol
LogP0.71
Rot. Bonds2

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

(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one (PubChem CID 102572686) has the molecular formula C9H11NO2 and a molecular weight of 165.19 g/mol. Its IUPAC name is (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one
PubChem CID102572686
Molecular FormulaC9H11NO2
Molecular Weight165.19 g/mol
Exact Mass165.08
IUPAC Name(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one
SMILESCNC/C=C1\C=CC(=O)C(O)=C1
InChIInChI=1S/C9H11NO2/c1-10-5-4-7-2-3-8(11)9(12)6-7/h2-4,6,10,12H,5H2,1H3/b7-4+
InChIKeyVEQRTXICYSPYBQ-QPJJXVBHSA-N
XLogP0.71
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.19
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one (CID 102572686) is (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one is CNC/C=C1\C=CC(=O)C(O)=C1.
What is the InChIKey of (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one?
The InChIKey is VEQRTXICYSPYBQ-QPJJXVBHSA-N. 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/b7-4+.
What are the key properties of (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one?
(4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one has a molecular weight of 165.19 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-2-hydroxy-4-[2-(methylamino)ethylidene]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 102572686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).