2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone

C14H16BrNO — CID 103450574

IUPAC2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1=CCCCCC1
InChIInChI=1S/C14H16BrNO/c15-12-7-8-13(16-10-12)9-14(17)11-5-3-1-2-4-6-11/h5,7-8,10H,1-4,6,9H2
InChIKeyDYQHHFXUZWGAOD-UHFFFAOYSA-N
MW294.19 g/mol
LogP3.85
Rot. Bonds3

About 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone

2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone (PubChem CID 103450574) has the molecular formula C14H16BrNO and a molecular weight of 294.19 g/mol. Its IUPAC name is 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone.

Molecular Properties

Compound Name2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone
PubChem CID103450574
Molecular FormulaC14H16BrNO
Molecular Weight294.19 g/mol
Exact Mass293.04
IUPAC Name2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone
SMILESO=C(Cc1ccc(Br)cn1)C1=CCCCCC1
InChIInChI=1S/C14H16BrNO/c15-12-7-8-13(16-10-12)9-14(17)11-5-3-1-2-4-6-11/h5,7-8,10H,1-4,6,9H2
InChIKeyDYQHHFXUZWGAOD-UHFFFAOYSA-N
XLogP3.85
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.19
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone?
The IUPAC name of 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone (CID 103450574) is 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone.
What is the SMILES notation for 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone?
The canonical SMILES for 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone is O=C(Cc1ccc(Br)cn1)C1=CCCCCC1.
What is the InChIKey of 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone?
The InChIKey is DYQHHFXUZWGAOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO/c15-12-7-8-13(16-10-12)9-14(17)11-5-3-1-2-4-6-11/h5,7-8,10H,1-4,6,9H2.
What are the key properties of 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone?
2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone has a molecular weight of 294.19 g/mol, XLogP of 3.85, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-2-pyridinyl)-1-(cyclohepten-1-yl)ethanone is sourced from PubChem (CID 103450574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).