1-azacycloundec-9-yn-3-one

C10H15NO — CID 87443606

IUPAC1-azacycloundec-9-yn-3-one
SMILESO=C1CCCCCC#CCNC1
InChIInChI=1S/C10H15NO/c12-10-7-5-3-1-2-4-6-8-11-9-10/h11H,1-3,5,7-9H2
InChIKeyCYZOHBQIVXHFNE-UHFFFAOYSA-N
MW165.24 g/mol
LogP1.11
Rot. Bonds

About 1-azacycloundec-9-yn-3-one

1-azacycloundec-9-yn-3-one (PubChem CID 87443606) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is 1-azacycloundec-9-yn-3-one.

Molecular Properties

Compound Name1-azacycloundec-9-yn-3-one
PubChem CID87443606
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name1-azacycloundec-9-yn-3-one
SMILESO=C1CCCCCC#CCNC1
InChIInChI=1S/C10H15NO/c12-10-7-5-3-1-2-4-6-8-11-9-10/h11H,1-3,5,7-9H2
InChIKeyCYZOHBQIVXHFNE-UHFFFAOYSA-N
XLogP1.11
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 10351867
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cyclotricosanone
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cyclooctyne;cyclopropane
CID 175311188
piperidin-3-one;hydrate;hydrobromide
CID 139881606
cycloheptane-1,3-dione
CID 4072367
azane;cyclononanone
CID 172719607
cyclohexane;cyclohexanone;sulfane
CID 175236228
9,10-didehydro-1,2,4,5,6,7,8,11,12,13,14,15-dodecahydrocyclopenta[14]annulen-3-one
CID 102053029
tricyclo[10.3.3.01,12]octadec-6-yne-14,17-dione
CID 10333453

Frequently Asked Questions

What is the IUPAC name of 1-azacycloundec-9-yn-3-one?
The IUPAC name of 1-azacycloundec-9-yn-3-one (CID 87443606) is 1-azacycloundec-9-yn-3-one.
What is the SMILES notation for 1-azacycloundec-9-yn-3-one?
The canonical SMILES for 1-azacycloundec-9-yn-3-one is O=C1CCCCCC#CCNC1.
What is the InChIKey of 1-azacycloundec-9-yn-3-one?
The InChIKey is CYZOHBQIVXHFNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO/c12-10-7-5-3-1-2-4-6-8-11-9-10/h11H,1-3,5,7-9H2.
What are the key properties of 1-azacycloundec-9-yn-3-one?
1-azacycloundec-9-yn-3-one has a molecular weight of 165.24 g/mol, XLogP of 1.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-azacycloundec-9-yn-3-one is sourced from PubChem (CID 87443606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).