1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride

C14H14ClNO2 — CID 19432277

IUPAC1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
SMILESCOc1cccc(C(=O)C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C14H14NO2.ClH/c1-17-13-7-5-6-12(10-13)14(16)11-15-8-3-2-4-9-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyDXBTYXFIFWCAAO-UHFFFAOYSA-M
MW263.72 g/mol
LogP-1.13
Rot. Bonds4

About 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride

1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride (PubChem CID 19432277) has the molecular formula C14H14ClNO2 and a molecular weight of 263.72 g/mol. Its IUPAC name is 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride.

Molecular Properties

Compound Name1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
PubChem CID19432277
Molecular FormulaC14H14ClNO2
Molecular Weight263.72 g/mol
Exact Mass263.07
IUPAC Name1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
SMILESCOc1cccc(C(=O)C[n+]2ccccc2)c1.[Cl-]
InChIInChI=1S/C14H14NO2.ClH/c1-17-13-7-5-6-12(10-13)14(16)11-15-8-3-2-4-9-15;/h2-10H,11H2,1H3;1H/q+1;/p-1
InChIKeyDXBTYXFIFWCAAO-UHFFFAOYSA-M
XLogP-1.13
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.72
LogP ≤ 5-1.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731716
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
1-(4-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone bromide
CID 11709318
N-[1-(3-methoxyphenyl)ethylideneamino]-2-pyridin-1-ium-1-ylacetamide
CID 4506053
1-(3-methoxyphenyl)-2-(4-phenylpyrimidin-1-ium-1-yl)ethanone bromide
CID 44722505
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)propan-1-one;propane
CID 142960525
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 87987175
1-(3-methoxyphenyl)-2-phenylselanylethanone
CID 168868534
azane;1-phenyl-2-pyridin-1-ium-1-ylethanone
CID 175247210
tris(1-phenyl-2-pyridin-1-ium-1-ylethanone);tribromide
CID 174706488

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride?
The IUPAC name of 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride (CID 19432277) is 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride.
What is the SMILES notation for 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride?
The canonical SMILES for 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride is COc1cccc(C(=O)C[n+]2ccccc2)c1.[Cl-].
What is the InChIKey of 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride?
The InChIKey is DXBTYXFIFWCAAO-UHFFFAOYSA-M. The full InChI is InChI=1S/C14H14NO2.ClH/c1-17-13-7-5-6-12(10-13)14(16)11-15-8-3-2-4-9-15;/h2-10H,11H2,1H3;1H/q+1;/p-1.
What are the key properties of 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride?
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride has a molecular weight of 263.72 g/mol, XLogP of -1.13, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride is sourced from PubChem (CID 19432277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).