3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one

C13H12ClNO — CID 71429034

IUPAC3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C13H12ClNO/c1-9-11(13(16)6-7-15-9)8-10-4-2-3-5-12(10)14/h2-7H,8H2,1H3,(H,15,16)
InChIKeyJJUQJWBWZWWHJR-UHFFFAOYSA-N
MW233.70 g/mol
LogP2.93
Rot. Bonds2

About 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one

3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one (PubChem CID 71429034) has the molecular formula C13H12ClNO and a molecular weight of 233.70 g/mol. Its IUPAC name is 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one.

Molecular Properties

Compound Name3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one
PubChem CID71429034
Molecular FormulaC13H12ClNO
Molecular Weight233.70 g/mol
Exact Mass233.06
IUPAC Name3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one
SMILESCc1[nH]ccc(=O)c1Cc1ccccc1Cl
InChIInChI=1S/C13H12ClNO/c1-9-11(13(16)6-7-15-9)8-10-4-2-3-5-12(10)14/h2-7H,8H2,1H3,(H,15,16)
InChIKeyJJUQJWBWZWWHJR-UHFFFAOYSA-N
XLogP2.93
TPSA32.86 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.70
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The IUPAC name of 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one (CID 71429034) is 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one.
What is the SMILES notation for 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The canonical SMILES for 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one is Cc1[nH]ccc(=O)c1Cc1ccccc1Cl.
What is the InChIKey of 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
The InChIKey is JJUQJWBWZWWHJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO/c1-9-11(13(16)6-7-15-9)8-10-4-2-3-5-12(10)14/h2-7H,8H2,1H3,(H,15,16).
What are the key properties of 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one?
3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one has a molecular weight of 233.70 g/mol, XLogP of 2.93, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chlorophenyl)methyl]-2-methyl-1H-pyridin-4-one is sourced from PubChem (CID 71429034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).