1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

C10H19NO2 — CID 116635984

IUPAC1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO2/c1-2-10(13)11-7-5-3-4-6-9(11)8-12/h9,12H,2-8H2,1H3
InChIKeyOCFUBWLQVXWXJO-UHFFFAOYSA-N
MW185.27 g/mol
LogP1.16
Rot. Bonds2

About 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one

1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (PubChem CID 116635984) has the molecular formula C10H19NO2 and a molecular weight of 185.27 g/mol. Its IUPAC name is 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
PubChem CID116635984
Molecular FormulaC10H19NO2
Molecular Weight185.27 g/mol
Exact Mass185.14
IUPAC Name1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCCCC1CO
InChIInChI=1S/C10H19NO2/c1-2-10(13)11-7-5-3-4-6-9(11)8-12/h9,12H,2-8H2,1H3
InChIKeyOCFUBWLQVXWXJO-UHFFFAOYSA-N
XLogP1.16
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.27
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The IUPAC name of 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one (CID 116635984) is 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The canonical SMILES for 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is CCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
The InChIKey is OCFUBWLQVXWXJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H19NO2/c1-2-10(13)11-7-5-3-4-6-9(11)8-12/h9,12H,2-8H2,1H3.
What are the key properties of 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one?
1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one has a molecular weight of 185.27 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(hydroxymethyl)azepan-1-yl]propan-1-one is sourced from PubChem (CID 116635984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).