1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one

C8H13NO — CID 21284371

IUPAC1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one
SMILESCCC(=O)C1=CCCNC1
InChIInChI=1S/C8H13NO/c1-2-8(10)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3
InChIKeyURWFOQNXWRXDDL-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.89
Rot. Bonds2

About 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one

1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one (PubChem CID 21284371) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one.

Molecular Properties

Compound Name1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one
PubChem CID21284371
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one
SMILESCCC(=O)C1=CCCNC1
InChIInChI=1S/C8H13NO/c1-2-8(10)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3
InChIKeyURWFOQNXWRXDDL-UHFFFAOYSA-N
XLogP0.89
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one?
The IUPAC name of 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one (CID 21284371) is 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one.
What is the SMILES notation for 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one?
The canonical SMILES for 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one is CCC(=O)C1=CCCNC1.
What is the InChIKey of 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one?
The InChIKey is URWFOQNXWRXDDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-2-8(10)7-4-3-5-9-6-7/h4,9H,2-3,5-6H2,1H3.
What are the key properties of 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one?
1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one has a molecular weight of 139.20 g/mol, XLogP of 0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2,3,6-tetrahydropyridin-5-yl)propan-1-one is sourced from PubChem (CID 21284371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).