1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone

C15H16BrNO — CID 143311165

IUPAC1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=CC(CCc2ccccc2Br)=CNC1
InChIInChI=1S/C15H16BrNO/c1-11(18)14-8-12(9-17-10-14)6-7-13-4-2-3-5-15(13)16/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyVEQFKBVNGSSMDH-UHFFFAOYSA-N
MW306.20 g/mol
LogP3.38
Rot. Bonds4

About 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone

1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone (PubChem CID 143311165) has the molecular formula C15H16BrNO and a molecular weight of 306.20 g/mol. Its IUPAC name is 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone
PubChem CID143311165
Molecular FormulaC15H16BrNO
Molecular Weight306.20 g/mol
Exact Mass305.04
IUPAC Name1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone
SMILESCC(=O)C1=CC(CCc2ccccc2Br)=CNC1
InChIInChI=1S/C15H16BrNO/c1-11(18)14-8-12(9-17-10-14)6-7-13-4-2-3-5-15(13)16/h2-5,8-9,17H,6-7,10H2,1H3
InChIKeyVEQFKBVNGSSMDH-UHFFFAOYSA-N
XLogP3.38
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone?
The IUPAC name of 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone (CID 143311165) is 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone.
What is the SMILES notation for 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone?
The canonical SMILES for 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone is CC(=O)C1=CC(CCc2ccccc2Br)=CNC1.
What is the InChIKey of 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone?
The InChIKey is VEQFKBVNGSSMDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO/c1-11(18)14-8-12(9-17-10-14)6-7-13-4-2-3-5-15(13)16/h2-5,8-9,17H,6-7,10H2,1H3.
What are the key properties of 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone?
1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone has a molecular weight of 306.20 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[2-(2-bromophenyl)ethyl]-1,2-dihydropyridin-3-yl]ethanone is sourced from PubChem (CID 143311165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).