4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one

C13H17NO — CID 79416685

IUPAC4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(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
InChIKeyBRQVPXAOCUMTRR-UHFFFAOYSA-N
MW203.29 g/mol
LogP2.63
Rot. Bonds2

About 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one

4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one (PubChem CID 79416685) has the molecular formula C13H17NO and a molecular weight of 203.29 g/mol. Its IUPAC name is 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one.

Molecular Properties

Compound Name4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
PubChem CID79416685
Molecular FormulaC13H17NO
Molecular Weight203.29 g/mol
Exact Mass203.13
IUPAC Name4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one
SMILESCC1CCC(=O)C(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
InChIKeyBRQVPXAOCUMTRR-UHFFFAOYSA-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 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The IUPAC name of 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one (CID 79416685) is 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one.
What is the SMILES notation for 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The canonical SMILES for 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one is CC1CCC(=O)C(Cc2ccncc2)C1.
What is the InChIKey of 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
The InChIKey is BRQVPXAOCUMTRR-UHFFFAOYSA-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.
What are the key properties of 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one?
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 4-methyl-2-(pyridin-4-ylmethyl)cyclohexan-1-one is sourced from PubChem (CID 79416685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).