1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide

C16H14BrCl2NO — CID 11014538

IUPAC1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
SMILESCC(=O)C[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C16H14Cl2NO.BrH/c1-12(20)11-19-9-3-2-4-14(19)7-5-13-6-8-15(17)16(18)10-13;/h2-10H,11H2,1H3;1H/q+1;/p-1/b7-5+;
InChIKeyCEAAVCGAKOWDPC-GZOLSCHFSA-M
MW387.10 g/mol
LogP1.04
Rot. Bonds4

About 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide

1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide (PubChem CID 11014538) has the molecular formula C16H14BrCl2NO and a molecular weight of 387.10 g/mol. Its IUPAC name is 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide.

Molecular Properties

Compound Name1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
PubChem CID11014538
Molecular FormulaC16H14BrCl2NO
Molecular Weight387.10 g/mol
Exact Mass384.96
IUPAC Name1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
SMILESCC(=O)C[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1.[Br-]
InChIInChI=1S/C16H14Cl2NO.BrH/c1-12(20)11-19-9-3-2-4-14(19)7-5-13-6-8-15(17)16(18)10-13;/h2-10H,11H2,1H3;1H/q+1;/p-1/b7-5+;
InChIKeyCEAAVCGAKOWDPC-GZOLSCHFSA-M
XLogP1.04
TPSA20.95 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.10
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
2-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23872665
1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
CID 82026320
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
2-[2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium
CID 5105203
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-1-ethylpyridin-1-ium iodide
CID 45049537
(E)-N-benzyl-3-(3,4-dichlorophenyl)prop-2-enamide
CID 898158
N-[(E)-3-(3,4-dichlorophenyl)prop-2-enoyl]-2-hydroxybenzamide
CID 71556430
1,2-dichloro-4-[(Z)-2-(4-methylphenyl)ethenyl]benzene
CID 129289672
2-[2-[(E)-2-(3-methylphenyl)ethenyl]pyridin-1-ium-1-yl]ethanamine
CID 23815996
(E)-3-(3,4-dichlorophenyl)-N-[[2-(2-methylphenyl)-1,3-thiazol-4-yl]methyl]prop-2-enamide
CID 108760384

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide?
The IUPAC name of 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide (CID 11014538) is 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide.
What is the SMILES notation for 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide?
The canonical SMILES for 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide is CC(=O)C[n+]1ccccc1/C=C/c1ccc(Cl)c(Cl)c1.[Br-].
What is the InChIKey of 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide?
The InChIKey is CEAAVCGAKOWDPC-GZOLSCHFSA-M. The full InChI is InChI=1S/C16H14Cl2NO.BrH/c1-12(20)11-19-9-3-2-4-14(19)7-5-13-6-8-15(17)16(18)10-13;/h2-10H,11H2,1H3;1H/q+1;/p-1/b7-5+;.
What are the key properties of 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide?
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide has a molecular weight of 387.10 g/mol, XLogP of 1.04, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide is sourced from PubChem (CID 11014538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).