cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one

C13H15NO2 — CID 129387672

IUPACcis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C[C@@H](c2cccnc2)CCC1=O
InChIInChI=1S/C13H15NO2/c1-9(15)12-7-10(4-5-13(12)16)11-3-2-6-14-8-11/h2-3,6,8,10,12H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyYHMBTWNQVFIUHF-JQWIXIFHSA-N
MW217.27 g/mol
LogP2.12
Rot. Bonds2

About cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one

cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one (PubChem CID 129387672) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one
PubChem CID129387672
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Namecis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one
SMILESCC(=O)[C@@H]1C[C@@H](c2cccnc2)CCC1=O
InChIInChI=1S/C13H15NO2/c1-9(15)12-7-10(4-5-13(12)16)11-3-2-6-14-8-11/h2-3,6,8,10,12H,4-5,7H2,1H3/t10-,12-/m0/s1
InChIKeyYHMBTWNQVFIUHF-JQWIXIFHSA-N
XLogP2.12
TPSA47.03 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one?
The IUPAC name of cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one (CID 129387672) is cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one.
What is the SMILES notation for cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one?
The canonical SMILES for cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one is CC(=O)[C@@H]1C[C@@H](c2cccnc2)CCC1=O.
What is the InChIKey of cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one?
The InChIKey is YHMBTWNQVFIUHF-JQWIXIFHSA-N. The full InChI is InChI=1S/C13H15NO2/c1-9(15)12-7-10(4-5-13(12)16)11-3-2-6-14-8-11/h2-3,6,8,10,12H,4-5,7H2,1H3/t10-,12-/m0/s1.
What are the key properties of cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one?
cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one has a molecular weight of 217.27 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,4S)-2-acetyl-4-pyridin-3-ylcyclohexan-1-one is sourced from PubChem (CID 129387672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).