3-pyrrolidin-1-ylazepan-2-one

C10H18N2O — CID 566866

IUPAC3-pyrrolidin-1-ylazepan-2-one
SMILESO=C1NCCCCC1N1CCCC1
InChIInChI=1S/C10H18N2O/c13-10-9(5-1-2-6-11-10)12-7-3-4-8-12/h9H,1-8H2,(H,11,13)
InChIKeyQXHLFEWVURXKCP-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.75
Rot. Bonds1

About 3-pyrrolidin-1-ylazepan-2-one

3-pyrrolidin-1-ylazepan-2-one (PubChem CID 566866) has the molecular formula C10H18N2O and a molecular weight of 182.27 g/mol. Its IUPAC name is 3-pyrrolidin-1-ylazepan-2-one.

Molecular Properties

Compound Name3-pyrrolidin-1-ylazepan-2-one
PubChem CID566866
Molecular FormulaC10H18N2O
Molecular Weight182.27 g/mol
Exact Mass182.14
IUPAC Name3-pyrrolidin-1-ylazepan-2-one
SMILESO=C1NCCCCC1N1CCCC1
InChIInChI=1S/C10H18N2O/c13-10-9(5-1-2-6-11-10)12-7-3-4-8-12/h9H,1-8H2,(H,11,13)
InChIKeyQXHLFEWVURXKCP-UHFFFAOYSA-N
XLogP0.75
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-pyrrolidin-1-ylazepan-2-one?
The IUPAC name of 3-pyrrolidin-1-ylazepan-2-one (CID 566866) is 3-pyrrolidin-1-ylazepan-2-one.
What is the SMILES notation for 3-pyrrolidin-1-ylazepan-2-one?
The canonical SMILES for 3-pyrrolidin-1-ylazepan-2-one is O=C1NCCCCC1N1CCCC1.
What is the InChIKey of 3-pyrrolidin-1-ylazepan-2-one?
The InChIKey is QXHLFEWVURXKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O/c13-10-9(5-1-2-6-11-10)12-7-3-4-8-12/h9H,1-8H2,(H,11,13).
What are the key properties of 3-pyrrolidin-1-ylazepan-2-one?
3-pyrrolidin-1-ylazepan-2-one has a molecular weight of 182.27 g/mol, XLogP of 0.75, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrrolidin-1-ylazepan-2-one is sourced from PubChem (CID 566866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).