(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one

C13H17NO2 — CID 2187593

IUPAC(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccccc1O
InChIInChI=1S/C13H17NO2/c1-13(2,3)12(16)8-9-14-10-6-4-5-7-11(10)15/h4-9,14-15H,1-3H3/b9-8+
InChIKeyUICJUHYDBFXQQS-CMDGGOBGSA-N
MW219.28 g/mol
LogP2.93
Rot. Bonds3

About (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one

(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one (PubChem CID 2187593) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one
PubChem CID2187593
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC Name(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one
SMILESCC(C)(C)C(=O)/C=C/Nc1ccccc1O
InChIInChI=1S/C13H17NO2/c1-13(2,3)12(16)8-9-14-10-6-4-5-7-11(10)15/h4-9,14-15H,1-3H3/b9-8+
InChIKeyUICJUHYDBFXQQS-CMDGGOBGSA-N
XLogP2.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one?
The IUPAC name of (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one (CID 2187593) is (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one.
What is the SMILES notation for (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one?
The canonical SMILES for (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one is CC(C)(C)C(=O)/C=C/Nc1ccccc1O.
What is the InChIKey of (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one?
The InChIKey is UICJUHYDBFXQQS-CMDGGOBGSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2,3)12(16)8-9-14-10-6-4-5-7-11(10)15/h4-9,14-15H,1-3H3/b9-8+.
What are the key properties of (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one?
(E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one has a molecular weight of 219.28 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(2-hydroxyanilino)-4,4-dimethylpent-1-en-3-one is sourced from PubChem (CID 2187593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).