3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one

C13H15NO — CID 107382825

IUPAC3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccncc2)CCCC1
InChIInChI=1S/C13H15NO/c15-13-4-2-1-3-12(10-13)9-11-5-7-14-8-6-11/h5-8,10H,1-4,9H2
InChIKeyLZWCJUZKVCFSLA-UHFFFAOYSA-N
MW201.27 g/mol
LogP2.69
Rot. Bonds2

About 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one

3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one (PubChem CID 107382825) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one.

Molecular Properties

Compound Name3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one
PubChem CID107382825
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one
SMILESO=C1C=C(Cc2ccncc2)CCCC1
InChIInChI=1S/C13H15NO/c15-13-4-2-1-3-12(10-13)9-11-5-7-14-8-6-11/h5-8,10H,1-4,9H2
InChIKeyLZWCJUZKVCFSLA-UHFFFAOYSA-N
XLogP2.69
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

3-[(4-tert-butylphenyl)methyl]cyclohept-2-en-1-one
CID 107382810
3-[(3-chloro-4-pyridinyl)methyl]cyclohept-2-en-1-one
CID 107382774
4-[[4-(pyridin-4-ylmethyl)phenyl]methyl]pyridine
CID 20646252
3-[(1-ethylpyrazol-4-yl)methyl]cyclohept-2-en-1-one
CID 107382834
3-[(5-ethyl-2-pyridinyl)methyl]cyclohex-2-en-1-one
CID 79737587
3-(thiophen-2-ylmethyl)cyclohex-2-en-1-one
CID 65171588
1-[4-(pyridin-4-ylmethyl)phenyl]pyrrolidine-2,5-dione
CID 19585587
3-[methyl(pyridin-4-ylmethyl)amino]cyclopent-2-en-1-one
CID 104787717
3-[(6-methoxy-2-pyridinyl)methyl]cyclohex-2-en-1-one
CID 10242465
4-[(4-iodophenyl)methyl]pyridine
CID 14743030
2-[methyl(pyridin-4-ylmethyl)amino]cycloheptan-1-one
CID 60863279
3-dodecylcyclohept-2-en-1-one
CID 107382706

Frequently Asked Questions

What is the IUPAC name of 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one?
The IUPAC name of 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one (CID 107382825) is 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one.
What is the SMILES notation for 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one?
The canonical SMILES for 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one is O=C1C=C(Cc2ccncc2)CCCC1.
What is the InChIKey of 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one?
The InChIKey is LZWCJUZKVCFSLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c15-13-4-2-1-3-12(10-13)9-11-5-7-14-8-6-11/h5-8,10H,1-4,9H2.
What are the key properties of 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one?
3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one has a molecular weight of 201.27 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(pyridin-4-ylmethyl)cyclohept-2-en-1-one is sourced from PubChem (CID 107382825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).