2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one

C15H21NO — CID 79748822

IUPAC2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
SMILESCCc1ccc(CC2CCCCCC2=O)nc1
InChIInChI=1S/C15H21NO/c1-2-12-8-9-14(16-11-12)10-13-6-4-3-5-7-15(13)17/h8-9,11,13H,2-7,10H2,1H3
InChIKeyAHEKWPDTNZNIAF-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.34
Rot. Bonds3

About 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one

2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one (PubChem CID 79748822) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
PubChem CID79748822
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
SMILESCCc1ccc(CC2CCCCCC2=O)nc1
InChIInChI=1S/C15H21NO/c1-2-12-8-9-14(16-11-12)10-13-6-4-3-5-7-15(13)17/h8-9,11,13H,2-7,10H2,1H3
InChIKeyAHEKWPDTNZNIAF-UHFFFAOYSA-N
XLogP3.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The IUPAC name of 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one (CID 79748822) is 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The canonical SMILES for 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one is CCc1ccc(CC2CCCCCC2=O)nc1.
What is the InChIKey of 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The InChIKey is AHEKWPDTNZNIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-12-8-9-14(16-11-12)10-13-6-4-3-5-7-15(13)17/h8-9,11,13H,2-7,10H2,1H3.
What are the key properties of 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one has a molecular weight of 231.34 g/mol, XLogP of 3.34, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 79748822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).