(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one

C11H13NO2 — CID 59555422

IUPAC(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cccc(CO)n1
InChIInChI=1S/C11H13NO2/c1-2-11(14)7-6-9-4-3-5-10(8-13)12-9/h3-7,13H,2,8H2,1H3/b7-6+
InChIKeyDIZQMRAFNUEVLX-VOTSOKGWSA-N
MW191.23 g/mol
LogP1.57
Rot. Bonds4

About (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one

(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one (PubChem CID 59555422) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one.

Molecular Properties

Compound Name(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one
PubChem CID59555422
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one
SMILESCCC(=O)/C=C/c1cccc(CO)n1
InChIInChI=1S/C11H13NO2/c1-2-11(14)7-6-9-4-3-5-10(8-13)12-9/h3-7,13H,2,8H2,1H3/b7-6+
InChIKeyDIZQMRAFNUEVLX-VOTSOKGWSA-N
XLogP1.57
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 ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one?
The IUPAC name of (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one (CID 59555422) is (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one.
What is the SMILES notation for (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one?
The canonical SMILES for (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one is CCC(=O)/C=C/c1cccc(CO)n1.
What is the InChIKey of (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one?
The InChIKey is DIZQMRAFNUEVLX-VOTSOKGWSA-N. The full InChI is InChI=1S/C11H13NO2/c1-2-11(14)7-6-9-4-3-5-10(8-13)12-9/h3-7,13H,2,8H2,1H3/b7-6+.
What are the key properties of (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one?
(E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one has a molecular weight of 191.23 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[6-(hydroxymethyl)-2-pyridinyl]pent-1-en-3-one is sourced from PubChem (CID 59555422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).