(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one

C11H13NO2 — CID 131977212

IUPAC(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one
SMILESC/C=C\C=C1\C=C(O)C(=O)C=C1NC
InChIInChI=1S/C11H13NO2/c1-3-4-5-8-6-10(13)11(14)7-9(8)12-2/h3-7,12-13H,1-2H3/b4-3-,8-5-
InChIKeyVBXMETPHXUBBNS-UBNNFMAXSA-N
MW191.23 g/mol
LogP1.62
Rot. Bonds2

About (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one

(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one (PubChem CID 131977212) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one
PubChem CID131977212
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one
SMILESC/C=C\C=C1\C=C(O)C(=O)C=C1NC
InChIInChI=1S/C11H13NO2/c1-3-4-5-8-6-10(13)11(14)7-9(8)12-2/h3-7,12-13H,1-2H3/b4-3-,8-5-
InChIKeyVBXMETPHXUBBNS-UBNNFMAXSA-N
XLogP1.62
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one (CID 131977212) is (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one is C/C=C\C=C1\C=C(O)C(=O)C=C1NC.
What is the InChIKey of (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one?
The InChIKey is VBXMETPHXUBBNS-UBNNFMAXSA-N. The full InChI is InChI=1S/C11H13NO2/c1-3-4-5-8-6-10(13)11(14)7-9(8)12-2/h3-7,12-13H,1-2H3/b4-3-,8-5-.
What are the key properties of (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one?
(4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one has a molecular weight of 191.23 g/mol, XLogP of 1.62, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(Z)-but-2-enylidene]-2-hydroxy-5-(methylamino)cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 131977212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).