ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide

C11H14BrNO3 — CID 13320806

IUPACethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1cccc(C(C)=O)c1.[Br-]
InChIInChI=1S/C11H14NO3.BrH/c1-3-15-11(14)8-12-6-4-5-10(7-12)9(2)13;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyDIPZZRAVXXWJLV-UHFFFAOYSA-M
MW288.14 g/mol
LogP-2.26
Rot. Bonds4

About ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide

ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide (PubChem CID 13320806) has the molecular formula C11H14BrNO3 and a molecular weight of 288.14 g/mol. Its IUPAC name is ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide.

Molecular Properties

Compound Nameethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
PubChem CID13320806
Molecular FormulaC11H14BrNO3
Molecular Weight288.14 g/mol
Exact Mass287.02
IUPAC Nameethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide
SMILESCCOC(=O)C[n+]1cccc(C(C)=O)c1.[Br-]
InChIInChI=1S/C11H14NO3.BrH/c1-3-15-11(14)8-12-6-4-5-10(7-12)9(2)13;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1
InChIKeyDIPZZRAVXXWJLV-UHFFFAOYSA-M
XLogP-2.26
TPSA47.25 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.14
LogP ≤ 5-2.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(3-acetylpyridin-1-ium-1-yl)acetamide bromide
CID 23007435
1-(3-acetylpyridin-1-ium-1-yl)-3,3-dimethylbutan-2-one bromide
CID 56951921
ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate;hydroiodide
CID 126957622
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-methoxyphenyl)ethanone bromide
CID 23007438
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate) ditetrafluoroborate
CID 139195770
2-(3-acetylpyridin-1-ium-1-yl)-1-(4-bromophenyl)ethanone
CID 3694919
ethyl 4-(3-carbamoylpyridin-1-ium-1-yl)butanoate chloride
CID 15035112
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
ethyl 1-[4-(3-ethoxycarbonylpyridin-1-ium-1-yl)butyl]pyridin-1-ium-3-carboxylate diiodide
CID 18527133
N-(3-acetylphenyl)-2-(3-acetylpyridin-1-ium-1-yl)acetamide
CID 8831132
bis(ethyl 1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxylate);bis(trifluoromethanesulfonate)
CID 139195771
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide?
The IUPAC name of ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide (CID 13320806) is ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide.
What is the SMILES notation for ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide?
The canonical SMILES for ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide is CCOC(=O)C[n+]1cccc(C(C)=O)c1.[Br-].
What is the InChIKey of ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide?
The InChIKey is DIPZZRAVXXWJLV-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H14NO3.BrH/c1-3-15-11(14)8-12-6-4-5-10(7-12)9(2)13;/h4-7H,3,8H2,1-2H3;1H/q+1;/p-1.
What are the key properties of ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide?
ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide has a molecular weight of 288.14 g/mol, XLogP of -2.26, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3-acetylpyridin-1-ium-1-yl)acetate bromide is sourced from PubChem (CID 13320806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).