3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one

C12H19NO2 — CID 116635103

IUPAC3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CCCCCC2CO)CC1
InChIInChI=1S/C12H19NO2/c14-9-11-4-2-1-3-7-13(11)10-5-6-12(15)8-10/h8,11,14H,1-7,9H2
InChIKeyQVOQFNCLWWDFJQ-UHFFFAOYSA-N
MW209.29 g/mol
LogP1.47
Rot. Bonds2

About 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one

3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one (PubChem CID 116635103) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one.

Molecular Properties

Compound Name3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one
PubChem CID116635103
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Name3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one
SMILESO=C1C=C(N2CCCCCC2CO)CC1
InChIInChI=1S/C12H19NO2/c14-9-11-4-2-1-3-7-13(11)10-5-6-12(15)8-10/h8,11,14H,1-7,9H2
InChIKeyQVOQFNCLWWDFJQ-UHFFFAOYSA-N
XLogP1.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[2-(hydroxymethyl)piperidin-1-yl]cyclopent-2-en-1-one
CID 104787748
3-[2-(hydroxymethyl)pyrrolidin-1-yl]-2H-furan-5-one
CID 14044120
[1-(3,4-dimethoxyphenyl)piperidin-2-yl]methanol
CID 117028012
6-[2-(hydroxymethyl)azepan-1-yl]-N,N-dimethylpyridine-3-carboxamide
CID 116637062
[1-(2,6-diethylphenyl)piperidin-2-yl]methanol
CID 117027992
[1-(5-amino-6-methoxy-2-pyridinyl)azepan-2-yl]methanol
CID 116633953
[1-[6-(hydroxymethyl)pyridazin-3-yl]piperidin-2-yl]methanol
CID 61407734
5-[2-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 43572839
2,3-dihydro-1H-inden-2-yl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 106893221
[1-(6-amino-5-nitro-2-pyridinyl)azepan-2-yl]methanol
CID 116636858
[1-(2-fluorophenyl)piperidin-2-yl]methanol
CID 68536498
4-[2-(hydroxymethyl)piperidin-1-yl]benzene-1,2-diol
CID 68535089

Frequently Asked Questions

What is the IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one?
The IUPAC name of 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one (CID 116635103) is 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one.
What is the SMILES notation for 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one?
The canonical SMILES for 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one is O=C1C=C(N2CCCCCC2CO)CC1.
What is the InChIKey of 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one?
The InChIKey is QVOQFNCLWWDFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO2/c14-9-11-4-2-1-3-7-13(11)10-5-6-12(15)8-10/h8,11,14H,1-7,9H2.
What are the key properties of 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one?
3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one has a molecular weight of 209.29 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(hydroxymethyl)azepan-1-yl]cyclopent-2-en-1-one is sourced from PubChem (CID 116635103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).