(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone

C12H15N2O2+ — CID 18715061

IUPAC(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc[n+](O)cc2)CC1
InChIInChI=1S/C12H15N2O2/c1-10-2-6-13(7-3-10)12(15)11-4-8-14(16)9-5-11/h4-5,8-9,16H,1-3,6-7H2/q+1
InChIKeyDDBJWMXGFBODCV-UHFFFAOYSA-N
MW219.26 g/mol
LogP1.00
Rot. Bonds1

About (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone

(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone (PubChem CID 18715061) has the molecular formula C12H15N2O2+ and a molecular weight of 219.26 g/mol. Its IUPAC name is (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone.

Molecular Properties

Compound Name(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone
PubChem CID18715061
Molecular FormulaC12H15N2O2+
Molecular Weight219.26 g/mol
Exact Mass219.11
IUPAC Name(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone
SMILESC=C1CCN(C(=O)c2cc[n+](O)cc2)CC1
InChIInChI=1S/C12H15N2O2/c1-10-2-6-13(7-3-10)12(15)11-4-8-14(16)9-5-11/h4-5,8-9,16H,1-3,6-7H2/q+1
InChIKeyDDBJWMXGFBODCV-UHFFFAOYSA-N
XLogP1.00
TPSA44.42 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.26
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone?
The IUPAC name of (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone (CID 18715061) is (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone.
What is the SMILES notation for (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone?
The canonical SMILES for (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone is C=C1CCN(C(=O)c2cc[n+](O)cc2)CC1.
What is the InChIKey of (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone?
The InChIKey is DDBJWMXGFBODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N2O2/c1-10-2-6-13(7-3-10)12(15)11-4-8-14(16)9-5-11/h4-5,8-9,16H,1-3,6-7H2/q+1.
What are the key properties of (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone?
(1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone has a molecular weight of 219.26 g/mol, XLogP of 1.00, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxypyridin-1-ium-4-yl)-(4-methylidenepiperidin-1-yl)methanone is sourced from PubChem (CID 18715061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).