1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride

C13H13ClN2O3 — CID 42632423

IUPAC1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride
SMILESCc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1.[Cl-]
InChIInChI=1S/C13H12N2O3.ClH/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10;/h2-6,8H,7H2,1H3,(H-,16,17,18);1H
InChIKeyLVICMLYXAMBZBC-UHFFFAOYSA-N
MW280.71 g/mol
LogP-2.02
Rot. Bonds3

About 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride

1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride (PubChem CID 42632423) has the molecular formula C13H13ClN2O3 and a molecular weight of 280.71 g/mol. Its IUPAC name is 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride.

Molecular Properties

Compound Name1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride
PubChem CID42632423
Molecular FormulaC13H13ClN2O3
Molecular Weight280.71 g/mol
Exact Mass280.06
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride
SMILESCc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1.[Cl-]
InChIInChI=1S/C13H12N2O3.ClH/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10;/h2-6,8H,7H2,1H3,(H-,16,17,18);1H
InChIKeyLVICMLYXAMBZBC-UHFFFAOYSA-N
XLogP-2.02
TPSA74.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 5-2.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride?
The IUPAC name of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride (CID 42632423) is 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride.
What is the SMILES notation for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride?
The canonical SMILES for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride is Cc1cc[n+](CC(=O)c2ccc(O)c(O)c2)cn1.[Cl-].
What is the InChIKey of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride?
The InChIKey is LVICMLYXAMBZBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3.ClH/c1-9-4-5-15(8-14-9)7-13(18)10-2-3-11(16)12(17)6-10;/h2-6,8H,7H2,1H3,(H-,16,17,18);1H.
What are the key properties of 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride?
1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride has a molecular weight of 280.71 g/mol, XLogP of -2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydroxyphenyl)-2-(4-methylpyrimidin-1-ium-1-yl)ethanone chloride is sourced from PubChem (CID 42632423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).