3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one

C15H21NO — CID 79738184

IUPAC3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
SMILESCCc1ccc(CC2CCCCC(=O)C2)nc1
InChIInChI=1S/C15H21NO/c1-2-12-7-8-14(16-11-12)9-13-5-3-4-6-15(17)10-13/h7-8,11,13H,2-6,9-10H2,1H3
InChIKeyBXMGFAUOTGZOIK-UHFFFAOYSA-N
MW231.34 g/mol
LogP3.34
Rot. Bonds3

About 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one

3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one (PubChem CID 79738184) has the molecular formula C15H21NO and a molecular weight of 231.34 g/mol. Its IUPAC name is 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one.

Molecular Properties

Compound Name3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
PubChem CID79738184
Molecular FormulaC15H21NO
Molecular Weight231.34 g/mol
Exact Mass231.16
IUPAC Name3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one
SMILESCCc1ccc(CC2CCCCC(=O)C2)nc1
InChIInChI=1S/C15H21NO/c1-2-12-7-8-14(16-11-12)9-13-5-3-4-6-15(17)10-13/h7-8,11,13H,2-6,9-10H2,1H3
InChIKeyBXMGFAUOTGZOIK-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 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The IUPAC name of 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one (CID 79738184) is 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one.
What is the SMILES notation for 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The canonical SMILES for 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one is CCc1ccc(CC2CCCCC(=O)C2)nc1.
What is the InChIKey of 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
The InChIKey is BXMGFAUOTGZOIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO/c1-2-12-7-8-14(16-11-12)9-13-5-3-4-6-15(17)10-13/h7-8,11,13H,2-6,9-10H2,1H3.
What are the key properties of 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one?
3-[(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 3-[(5-ethyl-2-pyridinyl)methyl]cycloheptan-1-one is sourced from PubChem (CID 79738184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).