2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one

C11H16ClNO2 — CID 82063817

IUPAC2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
SMILESCCCCCOc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C11H16ClNO2/c1-2-3-4-5-15-11-8-13-9(7-12)6-10(11)14/h6,8H,2-5,7H2,1H3,(H,13,14)
InChIKeyQDDRYKABUYPSKW-UHFFFAOYSA-N
MW229.71 g/mol
LogP2.68
Rot. Bonds6

About 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one

2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one (PubChem CID 82063817) has the molecular formula C11H16ClNO2 and a molecular weight of 229.71 g/mol. Its IUPAC name is 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
PubChem CID82063817
Molecular FormulaC11H16ClNO2
Molecular Weight229.71 g/mol
Exact Mass229.09
IUPAC Name2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one
SMILESCCCCCOc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C11H16ClNO2/c1-2-3-4-5-15-11-8-13-9(7-12)6-10(11)14/h6,8H,2-5,7H2,1H3,(H,13,14)
InChIKeyQDDRYKABUYPSKW-UHFFFAOYSA-N
XLogP2.68
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.71
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(bromomethyl)-5-octadecoxy-1H-pyridin-4-one
CID 19019338
2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one
CID 82063828
2-(decoxymethyl)-5-methoxy-1H-pyridin-4-one
CID 13376046
2-(hydroxymethyl)-5-(3-hydroxypropoxy)-1H-pyridin-4-one
CID 82063902
2-(chloromethyl)-5-heptoxypyran-4-one
CID 82063996
2-(azidomethyl)-5-propoxy-1H-pyridin-4-one
CID 42625825
2-[3-(4-chlorophenoxy)propylsulfinylmethyl]-5-propoxy-1H-pyridin-4-one
CID 123116864
N-butyl-2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]acetamide
CID 123123472
2-[2-(2-aminoethoxy)ethoxymethyl]-5-propoxy-1H-pyridin-4-one
CID 82352831
1,4-bis(chloromethyl)-2,5-dipentoxybenzene
CID 71342783
butyl 2-[(4-oxo-5-propoxy-1H-pyridin-2-yl)methylsulfinyl]propanoate
CID 123123491
1,2-bis(chloromethyl)-4,5-dioctoxybenzene
CID 139761510

Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one (CID 82063817) is 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one is CCCCCOc1c[nH]c(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one?
The InChIKey is QDDRYKABUYPSKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNO2/c1-2-3-4-5-15-11-8-13-9(7-12)6-10(11)14/h6,8H,2-5,7H2,1H3,(H,13,14).
What are the key properties of 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one?
2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one has a molecular weight of 229.71 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-pentoxy-1H-pyridin-4-one is sourced from PubChem (CID 82063817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).