1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone

C12H15BrN2O — CID 68736699

IUPAC1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1
InChIInChI=1S/C12H15BrN2O/c1-9(16)15-7-11(6-12(13)8-15)10-2-4-14-5-3-10/h2,6-7,14H,3-5,8H2,1H3
InChIKeyCLGWGXVGCJMEAT-UHFFFAOYSA-N
MW283.17 g/mol
LogP1.93
Rot. Bonds1

About 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone

1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone (PubChem CID 68736699) has the molecular formula C12H15BrN2O and a molecular weight of 283.17 g/mol. Its IUPAC name is 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone
PubChem CID68736699
Molecular FormulaC12H15BrN2O
Molecular Weight283.17 g/mol
Exact Mass282.04
IUPAC Name1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone
SMILESCC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1
InChIInChI=1S/C12H15BrN2O/c1-9(16)15-7-11(6-12(13)8-15)10-2-4-14-5-3-10/h2,6-7,14H,3-5,8H2,1H3
InChIKeyCLGWGXVGCJMEAT-UHFFFAOYSA-N
XLogP1.93
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.17
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone?
The IUPAC name of 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone (CID 68736699) is 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone.
What is the SMILES notation for 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone?
The canonical SMILES for 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone is CC(=O)N1C=C(C2=CCNCC2)C=C(Br)C1.
What is the InChIKey of 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone?
The InChIKey is CLGWGXVGCJMEAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN2O/c1-9(16)15-7-11(6-12(13)8-15)10-2-4-14-5-3-10/h2,6-7,14H,3-5,8H2,1H3.
What are the key properties of 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone?
1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone has a molecular weight of 283.17 g/mol, XLogP of 1.93, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-bromo-5-(1,2,3,6-tetrahydropyridin-4-yl)-2H-pyridin-1-yl]ethanone is sourced from PubChem (CID 68736699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).