1-hydroxy-1-pyridin-2-ylhex-1-en-3-one

C11H13NO2 — CID 75107546

IUPAC1-hydroxy-1-pyridin-2-ylhex-1-en-3-one
SMILESCCCC(=O)C=C(O)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-2-5-9(13)8-11(14)10-6-3-4-7-12-10/h3-4,6-8,14H,2,5H2,1H3
InChIKeyXLYCQDJRGUWRNK-UHFFFAOYSA-N
MW191.23 g/mol
LogP2.35
Rot. Bonds4

About 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one

1-hydroxy-1-pyridin-2-ylhex-1-en-3-one (PubChem CID 75107546) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one.

Molecular Properties

Compound Name1-hydroxy-1-pyridin-2-ylhex-1-en-3-one
PubChem CID75107546
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name1-hydroxy-1-pyridin-2-ylhex-1-en-3-one
SMILESCCCC(=O)C=C(O)c1ccccn1
InChIInChI=1S/C11H13NO2/c1-2-5-9(13)8-11(14)10-6-3-4-7-12-10/h3-4,6-8,14H,2,5H2,1H3
InChIKeyXLYCQDJRGUWRNK-UHFFFAOYSA-N
XLogP2.35
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one?
The IUPAC name of 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one (CID 75107546) is 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one.
What is the SMILES notation for 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one?
The canonical SMILES for 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one is CCCC(=O)C=C(O)c1ccccn1.
What is the InChIKey of 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one?
The InChIKey is XLYCQDJRGUWRNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-5-9(13)8-11(14)10-6-3-4-7-12-10/h3-4,6-8,14H,2,5H2,1H3.
What are the key properties of 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one?
1-hydroxy-1-pyridin-2-ylhex-1-en-3-one has a molecular weight of 191.23 g/mol, XLogP of 2.35, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-1-pyridin-2-ylhex-1-en-3-one is sourced from PubChem (CID 75107546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).