2-(pyrrolidin-1-ylmethyl)pyran-4-one

C10H13NO2 — CID 174521542

IUPAC2-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1ccoc(CN2CCCC2)c1
InChIInChI=1S/C10H13NO2/c12-9-3-6-13-10(7-9)8-11-4-1-2-5-11/h3,6-7H,1-2,4-5,8H2
InChIKeyBVTXMDRJTHHUJX-UHFFFAOYSA-N
MW179.22 g/mol
LogP1.24
Rot. Bonds2

About 2-(pyrrolidin-1-ylmethyl)pyran-4-one

2-(pyrrolidin-1-ylmethyl)pyran-4-one (PubChem CID 174521542) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is 2-(pyrrolidin-1-ylmethyl)pyran-4-one.

Molecular Properties

Compound Name2-(pyrrolidin-1-ylmethyl)pyran-4-one
PubChem CID174521542
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name2-(pyrrolidin-1-ylmethyl)pyran-4-one
SMILESO=c1ccoc(CN2CCCC2)c1
InChIInChI=1S/C10H13NO2/c12-9-3-6-13-10(7-9)8-11-4-1-2-5-11/h3,6-7H,1-2,4-5,8H2
InChIKeyBVTXMDRJTHHUJX-UHFFFAOYSA-N
XLogP1.24
TPSA33.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The IUPAC name of 2-(pyrrolidin-1-ylmethyl)pyran-4-one (CID 174521542) is 2-(pyrrolidin-1-ylmethyl)pyran-4-one.
What is the SMILES notation for 2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The canonical SMILES for 2-(pyrrolidin-1-ylmethyl)pyran-4-one is O=c1ccoc(CN2CCCC2)c1.
What is the InChIKey of 2-(pyrrolidin-1-ylmethyl)pyran-4-one?
The InChIKey is BVTXMDRJTHHUJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO2/c12-9-3-6-13-10(7-9)8-11-4-1-2-5-11/h3,6-7H,1-2,4-5,8H2.
What are the key properties of 2-(pyrrolidin-1-ylmethyl)pyran-4-one?
2-(pyrrolidin-1-ylmethyl)pyran-4-one has a molecular weight of 179.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(pyrrolidin-1-ylmethyl)pyran-4-one is sourced from PubChem (CID 174521542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).