1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one

C8H13NO — CID 20687039

IUPAC1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one
SMILESCC(=O)CN1CC=CCC1
InChIInChI=1S/C8H13NO/c1-8(10)7-9-5-3-2-4-6-9/h2-3H,4-7H2,1H3
InChIKeyKNVWOPWNNISHKD-UHFFFAOYSA-N
MW139.20 g/mol
LogP0.84
Rot. Bonds2

About 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one

1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one (PubChem CID 20687039) has the molecular formula C8H13NO and a molecular weight of 139.20 g/mol. Its IUPAC name is 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one.

Molecular Properties

Compound Name1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one
PubChem CID20687039
Molecular FormulaC8H13NO
Molecular Weight139.20 g/mol
Exact Mass139.10
IUPAC Name1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one
SMILESCC(=O)CN1CC=CCC1
InChIInChI=1S/C8H13NO/c1-8(10)7-9-5-3-2-4-6-9/h2-3H,4-7H2,1H3
InChIKeyKNVWOPWNNISHKD-UHFFFAOYSA-N
XLogP0.84
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.20
LogP ≤ 50.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one?
The IUPAC name of 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one (CID 20687039) is 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one.
What is the SMILES notation for 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one?
The canonical SMILES for 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one is CC(=O)CN1CC=CCC1.
What is the InChIKey of 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one?
The InChIKey is KNVWOPWNNISHKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO/c1-8(10)7-9-5-3-2-4-6-9/h2-3H,4-7H2,1H3.
What are the key properties of 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one?
1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one has a molecular weight of 139.20 g/mol, XLogP of 0.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,6-dihydro-2H-pyridin-1-yl)propan-2-one is sourced from PubChem (CID 20687039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).