3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one

C11H14ClNO2 — CID 129495044

IUPAC3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one
SMILESO=c1c(CCl)cccn1C[C@@H]1CCOC1
InChIInChI=1S/C11H14ClNO2/c12-6-10-2-1-4-13(11(10)14)7-9-3-5-15-8-9/h1-2,4,9H,3,5-8H2/t9-/m0/s1
InChIKeyKYLWNPPVYZFVLU-VIFPVBQESA-N
MW227.69 g/mol
LogP1.62
Rot. Bonds3

About 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one

3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one (PubChem CID 129495044) has the molecular formula C11H14ClNO2 and a molecular weight of 227.69 g/mol. Its IUPAC name is 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one.

Molecular Properties

Compound Name3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one
PubChem CID129495044
Molecular FormulaC11H14ClNO2
Molecular Weight227.69 g/mol
Exact Mass227.07
IUPAC Name3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one
SMILESO=c1c(CCl)cccn1C[C@@H]1CCOC1
InChIInChI=1S/C11H14ClNO2/c12-6-10-2-1-4-13(11(10)14)7-9-3-5-15-8-9/h1-2,4,9H,3,5-8H2/t9-/m0/s1
InChIKeyKYLWNPPVYZFVLU-VIFPVBQESA-N
XLogP1.62
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.69
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one?
The IUPAC name of 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one (CID 129495044) is 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one.
What is the SMILES notation for 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one?
The canonical SMILES for 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one is O=c1c(CCl)cccn1C[C@@H]1CCOC1.
What is the InChIKey of 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one?
The InChIKey is KYLWNPPVYZFVLU-VIFPVBQESA-N. The full InChI is InChI=1S/C11H14ClNO2/c12-6-10-2-1-4-13(11(10)14)7-9-3-5-15-8-9/h1-2,4,9H,3,5-8H2/t9-/m0/s1.
What are the key properties of 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one?
3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one has a molecular weight of 227.69 g/mol, XLogP of 1.62, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)-1-[[(3S)-oxolan-3-yl]methyl]pyridin-2-one is sourced from PubChem (CID 129495044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).