2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride

C16H16ClNO2 — CID 82026320

IUPAC2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
SMILESCc1ccc(/C=C/c2cccc[n+]2CC(=O)O)cc1.[Cl-]
InChIInChI=1S/C16H15NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15-4-2-3-11-17(15)12-16(18)19;/h2-11H,12H2,1H3;1H/b10-9+;
InChIKeyZBKBDIBCPVVVLS-RRABGKBLSA-N
MW289.76 g/mol
LogP-0.46
Rot. Bonds4

About 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride

2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride (PubChem CID 82026320) has the molecular formula C16H16ClNO2 and a molecular weight of 289.76 g/mol. Its IUPAC name is 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride.

Molecular Properties

Compound Name2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
PubChem CID82026320
Molecular FormulaC16H16ClNO2
Molecular Weight289.76 g/mol
Exact Mass289.09
IUPAC Name2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride
SMILESCc1ccc(/C=C/c2cccc[n+]2CC(=O)O)cc1.[Cl-]
InChIInChI=1S/C16H15NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15-4-2-3-11-17(15)12-16(18)19;/h2-11H,12H2,1H3;1H/b10-9+;
InChIKeyZBKBDIBCPVVVLS-RRABGKBLSA-N
XLogP-0.46
TPSA41.18 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.76
LogP ≤ 5-0.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-chlorophenyl)-2-[2-[(E)-2-phenylethenyl]pyridin-1-ium-1-yl]ethanone bromide
CID 177256626
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one
CID 11014539
1-[2-[(E)-2-(3,4-dichlorophenyl)ethenyl]pyridin-1-ium-1-yl]propan-2-one bromide
CID 11014538
3-[[2-[(E)-2-(4-ethylphenyl)ethenyl]pyridin-1-ium-1-yl]methyl]benzoic acid chloride
CID 82026009
5-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-2-hydroxybenzoic acid
CID 59693534
methane;1-methyl-4-[(E)-2-phenylethenyl]benzene
CID 144677664
(Z)-4-(4-methylphenyl)but-3-enoic acid
CID 94034249
(1E,4E)-1-(4-methylphenyl)-5-phenylpenta-1,4-dien-3-one
CID 6175900
2-(2-methylsulfanylpyridin-1-ium-1-yl)acetic acid
CID 19826841
4-[2-(1-ethylpyridin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline iodide
CID 171157409
1-(4-methylphenyl)-2-(2-methylpyridin-1-ium-1-yl)ethanone iodide
CID 14438050
4-[2-(4-methylphenyl)ethenyl]benzoic acid
CID 617184

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The IUPAC name of 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride (CID 82026320) is 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride.
What is the SMILES notation for 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The canonical SMILES for 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride is Cc1ccc(/C=C/c2cccc[n+]2CC(=O)O)cc1.[Cl-].
What is the InChIKey of 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
The InChIKey is ZBKBDIBCPVVVLS-RRABGKBLSA-N. The full InChI is InChI=1S/C16H15NO2.ClH/c1-13-5-7-14(8-6-13)9-10-15-4-2-3-11-17(15)12-16(18)19;/h2-11H,12H2,1H3;1H/b10-9+;.
What are the key properties of 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride?
2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride has a molecular weight of 289.76 g/mol, XLogP of -0.46, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(E)-2-(4-methylphenyl)ethenyl]pyridin-1-ium-1-yl]acetic acid chloride is sourced from PubChem (CID 82026320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).