2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one

C11H16ClNO3 — CID 82064009

IUPAC2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
SMILESCN(C)CCCOc1coc(CCl)cc1=O
InChIInChI=1S/C11H16ClNO3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7H2,1-2H3
InChIKeyIBMFIWCFACFTTG-UHFFFAOYSA-N
MW245.71 g/mol
LogP1.71
Rot. Bonds6

About 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one

2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one (PubChem CID 82064009) has the molecular formula C11H16ClNO3 and a molecular weight of 245.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
PubChem CID82064009
Molecular FormulaC11H16ClNO3
Molecular Weight245.71 g/mol
Exact Mass245.08
IUPAC Name2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one
SMILESCN(C)CCCOc1coc(CCl)cc1=O
InChIInChI=1S/C11H16ClNO3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7H2,1-2H3
InChIKeyIBMFIWCFACFTTG-UHFFFAOYSA-N
XLogP1.71
TPSA42.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The IUPAC name of 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one (CID 82064009) is 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The canonical SMILES for 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one is CN(C)CCCOc1coc(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
The InChIKey is IBMFIWCFACFTTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO3/c1-13(2)4-3-5-15-11-8-16-9(7-12)6-10(11)14/h6,8H,3-5,7H2,1-2H3.
What are the key properties of 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one?
2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one has a molecular weight of 245.71 g/mol, XLogP of 1.71, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-[3-(dimethylamino)propoxy]pyran-4-one is sourced from PubChem (CID 82064009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).