(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one

C12H14BrNO — CID 153289168

IUPAC(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC(c2ccncc2Br)C1
InChIInChI=1S/C12H14BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,7-9H,4-6H2,1H3/t8-,9?/m0/s1
InChIKeyNKFBLTWYEWTVGO-IENPIDJESA-N
MW268.15 g/mol
LogP3.32
Rot. Bonds1

About (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one

(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one (PubChem CID 153289168) has the molecular formula C12H14BrNO and a molecular weight of 268.15 g/mol. Its IUPAC name is (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one.

Molecular Properties

Compound Name(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one
PubChem CID153289168
Molecular FormulaC12H14BrNO
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one
SMILESC[C@@H]1CC(=O)CC(c2ccncc2Br)C1
InChIInChI=1S/C12H14BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,7-9H,4-6H2,1H3/t8-,9?/m0/s1
InChIKeyNKFBLTWYEWTVGO-IENPIDJESA-N
XLogP3.32
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one?
The IUPAC name of (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one (CID 153289168) is (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one.
What is the SMILES notation for (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one?
The canonical SMILES for (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one is C[C@@H]1CC(=O)CC(c2ccncc2Br)C1.
What is the InChIKey of (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one?
The InChIKey is NKFBLTWYEWTVGO-IENPIDJESA-N. The full InChI is InChI=1S/C12H14BrNO/c1-8-4-9(6-10(15)5-8)11-2-3-14-7-12(11)13/h2-3,7-9H,4-6H2,1H3/t8-,9?/m0/s1.
What are the key properties of (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one?
(5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one has a molecular weight of 268.15 g/mol, XLogP of 3.32, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-3-(3-bromo-4-pyridinyl)-5-methylcyclohexan-1-one is sourced from PubChem (CID 153289168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).