(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one

C14H17NO2 — CID 5389621

IUPAC(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCC/C(=C\Nc2ccc(O)cc2)C1=O
InChIInChI=1S/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,15-16H,2-4H2,1H3/b11-9+
InChIKeyABSHKNJGBBLVGD-PKNBQFBNSA-N
MW231.30 g/mol
LogP3.08
Rot. Bonds2

About (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one

(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one (PubChem CID 5389621) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one.

Molecular Properties

Compound Name(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one
PubChem CID5389621
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one
SMILESCC1CCC/C(=C\Nc2ccc(O)cc2)C1=O
InChIInChI=1S/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,15-16H,2-4H2,1H3/b11-9+
InChIKeyABSHKNJGBBLVGD-PKNBQFBNSA-N
XLogP3.08
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one?
The IUPAC name of (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one (CID 5389621) is (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one.
What is the SMILES notation for (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one?
The canonical SMILES for (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one is CC1CCC/C(=C\Nc2ccc(O)cc2)C1=O.
What is the InChIKey of (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one?
The InChIKey is ABSHKNJGBBLVGD-PKNBQFBNSA-N. The full InChI is InChI=1S/C14H17NO2/c1-10-3-2-4-11(14(10)17)9-15-12-5-7-13(16)8-6-12/h5-10,15-16H,2-4H2,1H3/b11-9+.
What are the key properties of (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one?
(2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one has a molecular weight of 231.30 g/mol, XLogP of 3.08, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(4-hydroxyanilino)methylidene]-6-methylcyclohexan-1-one is sourced from PubChem (CID 5389621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).