1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one

C16H17NO — CID 15055632

IUPAC1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one
SMILESCc1ccc(CC(=O)Cc2ccccn2)cc1C
InChIInChI=1S/C16H17NO/c1-12-6-7-14(9-13(12)2)10-16(18)11-15-5-3-4-8-17-15/h3-9H,10-11H2,1-2H3
InChIKeyVRIWDTIUYZRQEV-UHFFFAOYSA-N
MW239.32 g/mol
LogP3.05
Rot. Bonds4

About 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one

1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one (PubChem CID 15055632) has the molecular formula C16H17NO and a molecular weight of 239.32 g/mol. Its IUPAC name is 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one.

Molecular Properties

Compound Name1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one
PubChem CID15055632
Molecular FormulaC16H17NO
Molecular Weight239.32 g/mol
Exact Mass239.13
IUPAC Name1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one
SMILESCc1ccc(CC(=O)Cc2ccccn2)cc1C
InChIInChI=1S/C16H17NO/c1-12-6-7-14(9-13(12)2)10-16(18)11-15-5-3-4-8-17-15/h3-9H,10-11H2,1-2H3
InChIKeyVRIWDTIUYZRQEV-UHFFFAOYSA-N
XLogP3.05
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one?
The IUPAC name of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one (CID 15055632) is 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one.
What is the SMILES notation for 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one?
The canonical SMILES for 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one is Cc1ccc(CC(=O)Cc2ccccn2)cc1C.
What is the InChIKey of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one?
The InChIKey is VRIWDTIUYZRQEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO/c1-12-6-7-14(9-13(12)2)10-16(18)11-15-5-3-4-8-17-15/h3-9H,10-11H2,1-2H3.
What are the key properties of 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one?
1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one has a molecular weight of 239.32 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dimethylphenyl)-3-pyridin-2-ylpropan-2-one is sourced from PubChem (CID 15055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).