1-(1-aminocyclopentyl)but-3-yn-1-one

C9H13NO — CID 116558666

IUPAC1-(1-aminocyclopentyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(N)CCCC1
InChIInChI=1S/C9H13NO/c1-2-5-8(11)9(10)6-3-4-7-9/h1H,3-7,10H2
InChIKeyZCQHNSCQZRNJHP-UHFFFAOYSA-N
MW151.21 g/mol
LogP0.85
Rot. Bonds2

About 1-(1-aminocyclopentyl)but-3-yn-1-one

1-(1-aminocyclopentyl)but-3-yn-1-one (PubChem CID 116558666) has the molecular formula C9H13NO and a molecular weight of 151.21 g/mol. Its IUPAC name is 1-(1-aminocyclopentyl)but-3-yn-1-one.

Molecular Properties

Compound Name1-(1-aminocyclopentyl)but-3-yn-1-one
PubChem CID116558666
Molecular FormulaC9H13NO
Molecular Weight151.21 g/mol
Exact Mass151.10
IUPAC Name1-(1-aminocyclopentyl)but-3-yn-1-one
SMILESC#CCC(=O)C1(N)CCCC1
InChIInChI=1S/C9H13NO/c1-2-5-8(11)9(10)6-3-4-7-9/h1H,3-7,10H2
InChIKeyZCQHNSCQZRNJHP-UHFFFAOYSA-N
XLogP0.85
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.21
LogP ≤ 50.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1-aminocyclopentyl)but-3-yn-1-one?
The IUPAC name of 1-(1-aminocyclopentyl)but-3-yn-1-one (CID 116558666) is 1-(1-aminocyclopentyl)but-3-yn-1-one.
What is the SMILES notation for 1-(1-aminocyclopentyl)but-3-yn-1-one?
The canonical SMILES for 1-(1-aminocyclopentyl)but-3-yn-1-one is C#CCC(=O)C1(N)CCCC1.
What is the InChIKey of 1-(1-aminocyclopentyl)but-3-yn-1-one?
The InChIKey is ZCQHNSCQZRNJHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO/c1-2-5-8(11)9(10)6-3-4-7-9/h1H,3-7,10H2.
What are the key properties of 1-(1-aminocyclopentyl)but-3-yn-1-one?
1-(1-aminocyclopentyl)but-3-yn-1-one has a molecular weight of 151.21 g/mol, XLogP of 0.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-aminocyclopentyl)but-3-yn-1-one is sourced from PubChem (CID 116558666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).