1-amino-1-cyclopropyloct-6-yn-3-one

C11H17NO — CID 116608937

IUPAC1-amino-1-cyclopropyloct-6-yn-3-one
SMILESCC#CCCC(=O)CC(N)C1CC1
InChIInChI=1S/C11H17NO/c1-2-3-4-5-10(13)8-11(12)9-6-7-9/h9,11H,4-8,12H2,1H3
InChIKeyCIKNKMYFFKAJCA-UHFFFAOYSA-N
MW179.26 g/mol
LogP1.49
Rot. Bonds5

About 1-amino-1-cyclopropyloct-6-yn-3-one

1-amino-1-cyclopropyloct-6-yn-3-one (PubChem CID 116608937) has the molecular formula C11H17NO and a molecular weight of 179.26 g/mol. Its IUPAC name is 1-amino-1-cyclopropyloct-6-yn-3-one.

Molecular Properties

Compound Name1-amino-1-cyclopropyloct-6-yn-3-one
PubChem CID116608937
Molecular FormulaC11H17NO
Molecular Weight179.26 g/mol
Exact Mass179.13
IUPAC Name1-amino-1-cyclopropyloct-6-yn-3-one
SMILESCC#CCCC(=O)CC(N)C1CC1
InChIInChI=1S/C11H17NO/c1-2-3-4-5-10(13)8-11(12)9-6-7-9/h9,11H,4-8,12H2,1H3
InChIKeyCIKNKMYFFKAJCA-UHFFFAOYSA-N
XLogP1.49
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.26
LogP ≤ 51.49
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-amino-1-cyclopropyloct-6-yn-3-one?
The IUPAC name of 1-amino-1-cyclopropyloct-6-yn-3-one (CID 116608937) is 1-amino-1-cyclopropyloct-6-yn-3-one.
What is the SMILES notation for 1-amino-1-cyclopropyloct-6-yn-3-one?
The canonical SMILES for 1-amino-1-cyclopropyloct-6-yn-3-one is CC#CCCC(=O)CC(N)C1CC1.
What is the InChIKey of 1-amino-1-cyclopropyloct-6-yn-3-one?
The InChIKey is CIKNKMYFFKAJCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO/c1-2-3-4-5-10(13)8-11(12)9-6-7-9/h9,11H,4-8,12H2,1H3.
What are the key properties of 1-amino-1-cyclopropyloct-6-yn-3-one?
1-amino-1-cyclopropyloct-6-yn-3-one has a molecular weight of 179.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-1-cyclopropyloct-6-yn-3-one is sourced from PubChem (CID 116608937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).