2-(3,4-dihydropyridin-4-yl)-1-phenylethanone

C13H13NO — CID 143835496

IUPAC2-(3,4-dihydropyridin-4-yl)-1-phenylethanone
SMILESO=C(CC1C=CN=CC1)c1ccccc1
InChIInChI=1S/C13H13NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-6,8-9,11H,7,10H2
InChIKeyOCEZHXPFSHWEEZ-UHFFFAOYSA-N
MW199.25 g/mol
LogP2.86
Rot. Bonds3

About 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone

2-(3,4-dihydropyridin-4-yl)-1-phenylethanone (PubChem CID 143835496) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone.

Molecular Properties

Compound Name2-(3,4-dihydropyridin-4-yl)-1-phenylethanone
PubChem CID143835496
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name2-(3,4-dihydropyridin-4-yl)-1-phenylethanone
SMILESO=C(CC1C=CN=CC1)c1ccccc1
InChIInChI=1S/C13H13NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-6,8-9,11H,7,10H2
InChIKeyOCEZHXPFSHWEEZ-UHFFFAOYSA-N
XLogP2.86
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone?
The IUPAC name of 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone (CID 143835496) is 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone.
What is the SMILES notation for 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone?
The canonical SMILES for 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone is O=C(CC1C=CN=CC1)c1ccccc1.
What is the InChIKey of 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone?
The InChIKey is OCEZHXPFSHWEEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO/c15-13(12-4-2-1-3-5-12)10-11-6-8-14-9-7-11/h1-6,8-9,11H,7,10H2.
What are the key properties of 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone?
2-(3,4-dihydropyridin-4-yl)-1-phenylethanone has a molecular weight of 199.25 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dihydropyridin-4-yl)-1-phenylethanone is sourced from PubChem (CID 143835496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).