2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one

C10H12ClNO2 — CID 82063828

IUPAC2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one
SMILESC=C(C)COc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C10H12ClNO2/c1-7(2)6-14-10-5-12-8(4-11)3-9(10)13/h3,5H,1,4,6H2,2H3,(H,12,13)
InChIKeyLQMPJWUELZNHRF-UHFFFAOYSA-N
MW213.66 g/mol
LogP2.07
Rot. Bonds4

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

2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one (PubChem CID 82063828) has the molecular formula C10H12ClNO2 and a molecular weight of 213.66 g/mol. Its IUPAC name is 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one.

Molecular Properties

Compound Name2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one
PubChem CID82063828
Molecular FormulaC10H12ClNO2
Molecular Weight213.66 g/mol
Exact Mass213.06
IUPAC Name2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one
SMILESC=C(C)COc1c[nH]c(CCl)cc1=O
InChIInChI=1S/C10H12ClNO2/c1-7(2)6-14-10-5-12-8(4-11)3-9(10)13/h3,5H,1,4,6H2,2H3,(H,12,13)
InChIKeyLQMPJWUELZNHRF-UHFFFAOYSA-N
XLogP2.07
TPSA42.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.66
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one?
The IUPAC name of 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one (CID 82063828) is 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one.
What is the SMILES notation for 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one?
The canonical SMILES for 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one is C=C(C)COc1c[nH]c(CCl)cc1=O.
What is the InChIKey of 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one?
The InChIKey is LQMPJWUELZNHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO2/c1-7(2)6-14-10-5-12-8(4-11)3-9(10)13/h3,5H,1,4,6H2,2H3,(H,12,13).
What are the key properties of 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one?
2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one has a molecular weight of 213.66 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(chloromethyl)-5-(2-methylprop-2-enoxy)-1H-pyridin-4-one is sourced from PubChem (CID 82063828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).