5-(hydroxymethyl)azepan-2-one

C7H13NO2 — CID 75481334

IUPAC5-(hydroxymethyl)azepan-2-one
SMILESO=C1CCC(CO)CCN1
InChIInChI=1S/C7H13NO2/c9-5-6-1-2-7(10)8-4-3-6/h6,9H,1-5H2,(H,8,10)
InChIKeyXGNJOEURYURXAW-UHFFFAOYSA-N
MW143.19 g/mol
LogP-0.10
Rot. Bonds1

About 5-(hydroxymethyl)azepan-2-one

5-(hydroxymethyl)azepan-2-one (PubChem CID 75481334) has the molecular formula C7H13NO2 and a molecular weight of 143.19 g/mol. Its IUPAC name is 5-(hydroxymethyl)azepan-2-one.

Molecular Properties

Compound Name5-(hydroxymethyl)azepan-2-one
PubChem CID75481334
Molecular FormulaC7H13NO2
Molecular Weight143.19 g/mol
Exact Mass143.09
IUPAC Name5-(hydroxymethyl)azepan-2-one
SMILESO=C1CCC(CO)CCN1
InChIInChI=1S/C7H13NO2/c9-5-6-1-2-7(10)8-4-3-6/h6,9H,1-5H2,(H,8,10)
InChIKeyXGNJOEURYURXAW-UHFFFAOYSA-N
XLogP-0.10
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500143.19
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-(hydroxymethyl)azepan-2-one?
The IUPAC name of 5-(hydroxymethyl)azepan-2-one (CID 75481334) is 5-(hydroxymethyl)azepan-2-one.
What is the SMILES notation for 5-(hydroxymethyl)azepan-2-one?
The canonical SMILES for 5-(hydroxymethyl)azepan-2-one is O=C1CCC(CO)CCN1.
What is the InChIKey of 5-(hydroxymethyl)azepan-2-one?
The InChIKey is XGNJOEURYURXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO2/c9-5-6-1-2-7(10)8-4-3-6/h6,9H,1-5H2,(H,8,10).
What are the key properties of 5-(hydroxymethyl)azepan-2-one?
5-(hydroxymethyl)azepan-2-one has a molecular weight of 143.19 g/mol, XLogP of -0.10, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(hydroxymethyl)azepan-2-one is sourced from PubChem (CID 75481334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).