1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one

C11H9NO — CID 130590897

IUPAC1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc2c(n1)CCC2
InChIInChI=1S/C11H9NO/c1-2-11(13)10-7-6-8-4-3-5-9(8)12-10/h1,6-7H,3-5H2
InChIKeyYYHQHCNFXSYRCH-UHFFFAOYSA-N
MW171.20 g/mol
LogP1.39
Rot. Bonds1

About 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one

1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one (PubChem CID 130590897) has the molecular formula C11H9NO and a molecular weight of 171.20 g/mol. Its IUPAC name is 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one.

Molecular Properties

Compound Name1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one
PubChem CID130590897
Molecular FormulaC11H9NO
Molecular Weight171.20 g/mol
Exact Mass171.07
IUPAC Name1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one
SMILESC#CC(=O)c1ccc2c(n1)CCC2
InChIInChI=1S/C11H9NO/c1-2-11(13)10-7-6-8-4-3-5-9(8)12-10/h1,6-7H,3-5H2
InChIKeyYYHQHCNFXSYRCH-UHFFFAOYSA-N
XLogP1.39
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.20
LogP ≤ 51.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one?
The IUPAC name of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one (CID 130590897) is 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one.
What is the SMILES notation for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one?
The canonical SMILES for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one is C#CC(=O)c1ccc2c(n1)CCC2.
What is the InChIKey of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one?
The InChIKey is YYHQHCNFXSYRCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9NO/c1-2-11(13)10-7-6-8-4-3-5-9(8)12-10/h1,6-7H,3-5H2.
What are the key properties of 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one?
1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one has a molecular weight of 171.20 g/mol, XLogP of 1.39, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6,7-dihydro-5H-cyclopenta[b]pyridin-2-yl)prop-2-yn-1-one is sourced from PubChem (CID 130590897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).