5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one

C12H12BrNO — CID 153289170

IUPAC5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(c2ccncc2Br)C1
InChIInChI=1S/C12H12BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,5,7,9H,4,6H2,1H3
InChIKeyYKNADAFKZBNVPI-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.24
Rot. Bonds1

About 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one

5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one (PubChem CID 153289170) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one.

Molecular Properties

Compound Name5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one
PubChem CID153289170
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one
SMILESCC1=CC(=O)CC(c2ccncc2Br)C1
InChIInChI=1S/C12H12BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,5,7,9H,4,6H2,1H3
InChIKeyYKNADAFKZBNVPI-UHFFFAOYSA-N
XLogP3.24
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one?
The IUPAC name of 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one (CID 153289170) is 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one.
What is the SMILES notation for 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one?
The canonical SMILES for 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one is CC1=CC(=O)CC(c2ccncc2Br)C1.
What is the InChIKey of 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one?
The InChIKey is YKNADAFKZBNVPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,5,7,9H,4,6H2,1H3.
What are the key properties of 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one?
5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one has a molecular weight of 266.14 g/mol, XLogP of 3.24, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-4-pyridinyl)-3-methylcyclohex-2-en-1-one is sourced from PubChem (CID 153289170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).