(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone

C15H12NO+ — CID 10859831

IUPAC(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
SMILESC#Cc1ccc(C(=O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C15H12NO/c1-3-12-4-6-13(7-5-12)15(17)14-8-10-16(2)11-9-14/h1,4-11H,2H3/q+1
InChIKeyHMWYGKMBBLNTKI-UHFFFAOYSA-N
MW222.27 g/mol
LogP1.72
Rot. Bonds2

About (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone

(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone (PubChem CID 10859831) has the molecular formula C15H12NO+ and a molecular weight of 222.27 g/mol. Its IUPAC name is (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone.

Molecular Properties

Compound Name(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
PubChem CID10859831
Molecular FormulaC15H12NO+
Molecular Weight222.27 g/mol
Exact Mass222.09
IUPAC Name(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone
SMILESC#Cc1ccc(C(=O)c2cc[n+](C)cc2)cc1
InChIInChI=1S/C15H12NO/c1-3-12-4-6-13(7-5-12)15(17)14-8-10-16(2)11-9-14/h1,4-11H,2H3/q+1
InChIKeyHMWYGKMBBLNTKI-UHFFFAOYSA-N
XLogP1.72
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.27
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone?
The IUPAC name of (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone (CID 10859831) is (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone.
What is the SMILES notation for (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone?
The canonical SMILES for (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone is C#Cc1ccc(C(=O)c2cc[n+](C)cc2)cc1.
What is the InChIKey of (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone?
The InChIKey is HMWYGKMBBLNTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12NO/c1-3-12-4-6-13(7-5-12)15(17)14-8-10-16(2)11-9-14/h1,4-11H,2H3/q+1.
What are the key properties of (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone?
(4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone has a molecular weight of 222.27 g/mol, XLogP of 1.72, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethynylphenyl)-(1-methylpyridin-1-ium-4-yl)methanone is sourced from PubChem (CID 10859831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).