1-aminopent-4-yn-2-yl acetate

C7H11NO2 — CID 88882221

IUPAC1-aminopent-4-yn-2-yl acetate
SMILESC#CCC(CN)OC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-7(5-8)10-6(2)9/h1,7H,4-5,8H2,2H3
InChIKeyTZUCEPPGWCXUAM-UHFFFAOYSA-N
MW141.17 g/mol
LogP-0.10
Rot. Bonds3

About 1-aminopent-4-yn-2-yl acetate

1-aminopent-4-yn-2-yl acetate (PubChem CID 88882221) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-aminopent-4-yn-2-yl acetate.

Molecular Properties

Compound Name1-aminopent-4-yn-2-yl acetate
PubChem CID88882221
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-aminopent-4-yn-2-yl acetate
SMILESC#CCC(CN)OC(C)=O
InChIInChI=1S/C7H11NO2/c1-3-4-7(5-8)10-6(2)9/h1,7H,4-5,8H2,2H3
InChIKeyTZUCEPPGWCXUAM-UHFFFAOYSA-N
XLogP-0.10
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 5-0.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-aminopent-4-yn-2-yl acetate?
The IUPAC name of 1-aminopent-4-yn-2-yl acetate (CID 88882221) is 1-aminopent-4-yn-2-yl acetate.
What is the SMILES notation for 1-aminopent-4-yn-2-yl acetate?
The canonical SMILES for 1-aminopent-4-yn-2-yl acetate is C#CCC(CN)OC(C)=O.
What is the InChIKey of 1-aminopent-4-yn-2-yl acetate?
The InChIKey is TZUCEPPGWCXUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-3-4-7(5-8)10-6(2)9/h1,7H,4-5,8H2,2H3.
What are the key properties of 1-aminopent-4-yn-2-yl acetate?
1-aminopent-4-yn-2-yl acetate has a molecular weight of 141.17 g/mol, XLogP of -0.10, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-aminopent-4-yn-2-yl acetate is sourced from PubChem (CID 88882221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).