cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one

C13H17NO — CID 124511940

IUPACcis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
SMILESC[C@H]1CCC(=O)[C@@H](Cc2ccncc2)C1
InChIInChI=1S/C13H17NO/c1-10-2-3-13(15)12(8-10)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyBRQVPXAOCUMTRR-CMPLNLGQSA-N
MW203.29 g/mol
LogP2.63
Rot. Bonds2

About cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one

cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one (PubChem CID 124511940) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Namecis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
PubChem CID124511940
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Namecis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
SMILESC[C@H]1CCC(=O)[C@@H](Cc2ccncc2)C1
InChIInChI=1S/C13H17NO/c1-10-2-3-13(15)12(8-10)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12+/m0/s1
InChIKeyBRQVPXAOCUMTRR-CMPLNLGQSA-N
XLogP2.63
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.29
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one (CID 124511940) is cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one is C[C@H]1CCC(=O)[C@@H](Cc2ccncc2)C1.
What is the InChIKey of cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The InChIKey is BRQVPXAOCUMTRR-CMPLNLGQSA-N. The full InChI is InChI=1S/C13H17NO/c1-10-2-3-13(15)12(8-10)9-11-4-6-14-7-5-11/h4-7,10,12H,2-3,8-9H2,1H3/t10-,12+/m0/s1.
What are the key properties of cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one has a molecular weight of 203.29 g/mol, XLogP of 2.63, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,4S)-4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 124511940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).