1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one

C26H25ClN2O3 — CID 158637113

IUPAC1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(CCl)cc1.O=c1ccccn1Cc1ccc(CO)cc1
InChIInChI=1S/C13H12ClNO.C13H13NO2/c14-9-11-4-6-12(7-5-11)10-15-8-2-1-3-13(15)16;15-10-12-6-4-11(5-7-12)9-14-8-2-1-3-13(14)16/h1-8H,9-10H2;1-8,15H,9-10H2
InChIKeyHZXGVQXQKXVAGC-UHFFFAOYSA-N
MW448.95 g/mol
LogP4.02
Rot. Bonds6

About 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one

1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one (PubChem CID 158637113) has the molecular formula C26H25ClN2O3 and a molecular weight of 448.95 g/mol. Its IUPAC name is 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
PubChem CID158637113
Molecular FormulaC26H25ClN2O3
Molecular Weight448.95 g/mol
Exact Mass448.16
IUPAC Name1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
SMILESO=c1ccccn1Cc1ccc(CCl)cc1.O=c1ccccn1Cc1ccc(CO)cc1
InChIInChI=1S/C13H12ClNO.C13H13NO2/c14-9-11-4-6-12(7-5-11)10-15-8-2-1-3-13(15)16;15-10-12-6-4-11(5-7-12)9-14-8-2-1-3-13(14)16/h1-8H,9-10H2;1-8,15H,9-10H2
InChIKeyHZXGVQXQKXVAGC-UHFFFAOYSA-N
XLogP4.02
TPSA64.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.95
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[[4-(chloromethyl)-2-ethylphenyl]methyl]pyridin-2-one
CID 123967008
1-(pyridin-4-ylmethyl)pyridin-2-one
CID 112684898
1-benzyl-5-(hydroxymethyl)pyridin-2-one
CID 23240890
methyl 4-[(2-oxo-1-pyridinyl)methyl]benzoate
CID 28833817
1-[(4-fluorophenyl)methyl]-3-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]urea
CID 60577099
1-[(4-butan-2-ylphenyl)methyl]pyridin-2-one
CID 130348251
1-[[2,5-difluoro-4-(hydroxymethyl)phenyl]methyl]pyridin-2-one
CID 118212736
2-ethyl-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]butanamide
CID 51092538
1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrolidine-3-carboxylic acid
CID 169109303
1-(2-chloroethyl)pyridin-2-one;hydrochloride
CID 12704874
1,1-diethyl-2-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]guanidine;hydroiodide
CID 111079756
2-(3,4-dichlorophenyl)-N-[4-[(2-oxo-1-pyridinyl)methyl]phenyl]acetamide
CID 55767282

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one (CID 158637113) is 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one is O=c1ccccn1Cc1ccc(CCl)cc1.O=c1ccccn1Cc1ccc(CO)cc1.
What is the InChIKey of 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one?
The InChIKey is HZXGVQXQKXVAGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO.C13H13NO2/c14-9-11-4-6-12(7-5-11)10-15-8-2-1-3-13(15)16;15-10-12-6-4-11(5-7-12)9-14-8-2-1-3-13(14)16/h1-8H,9-10H2;1-8,15H,9-10H2.
What are the key properties of 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one?
1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one has a molecular weight of 448.95 g/mol, XLogP of 4.02, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(chloromethyl)phenyl]methyl]pyridin-2-one;1-[[4-(hydroxymethyl)phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 158637113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).