4-(2,3-dihydropyridin-6-yl)butan-2-one

C9H13NO — CID 134570591

IUPAC4-(2,3-dihydropyridin-6-yl)butan-2-one
SMILESCC(=O)CCC1=NCCC=C1
InChIInChI=1S/C9H13NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2,4H,3,5-7H2,1H3
InChIKeyMIIJWUAHWGSGLF-UHFFFAOYSA-N
MW151.21 g/mol
LogP1.76
Rot. Bonds3

About 4-(2,3-dihydropyridin-6-yl)butan-2-one

4-(2,3-dihydropyridin-6-yl)butan-2-one (PubChem CID 134570591) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 4-(2,3-dihydropyridin-6-yl)butan-2-one.

Molecular Properties

Compound Name4-(2,3-dihydropyridin-6-yl)butan-2-one
PubChem CID134570591
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name4-(2,3-dihydropyridin-6-yl)butan-2-one
SMILESCC(=O)CCC1=NCCC=C1
InChIInChI=1S/C9H13NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2,4H,3,5-7H2,1H3
InChIKeyMIIJWUAHWGSGLF-UHFFFAOYSA-N
XLogP1.76
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 51.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-dihydropyridin-6-yl)butan-2-one?
The IUPAC name of 4-(2,3-dihydropyridin-6-yl)butan-2-one (CID 134570591) is 4-(2,3-dihydropyridin-6-yl)butan-2-one.
What is the SMILES notation for 4-(2,3-dihydropyridin-6-yl)butan-2-one?
The canonical SMILES for 4-(2,3-dihydropyridin-6-yl)butan-2-one is CC(=O)CCC1=NCCC=C1.
What is the InChIKey of 4-(2,3-dihydropyridin-6-yl)butan-2-one?
The InChIKey is MIIJWUAHWGSGLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-8(11)5-6-9-4-2-3-7-10-9/h2,4H,3,5-7H2,1H3.
What are the key properties of 4-(2,3-dihydropyridin-6-yl)butan-2-one?
4-(2,3-dihydropyridin-6-yl)butan-2-one has a molecular weight of 151.21 g/mol, XLogP of 1.76, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-dihydropyridin-6-yl)butan-2-one is sourced from PubChem (CID 134570591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).