10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one

C11H13NO — CID 130019616

IUPAC10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC#CC1C2CCC1C1C(=O)NCC21
InChIInChI=1S/C11H13NO/c1-2-6-7-3-4-8(6)10-9(7)5-12-11(10)13/h1,6-10H,3-5H2,(H,12,13)
InChIKeyKSZAMVYDMJRWMU-UHFFFAOYSA-N
MW175.23 g/mol
LogP0.64
Rot. Bonds

About 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one

10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 130019616) has the molecular formula C11H13NO and a molecular weight of 175.23 g/mol. Its IUPAC name is 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one
PubChem CID130019616
Molecular FormulaC11H13NO
Molecular Weight175.23 g/mol
Exact Mass175.10
IUPAC Name10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESC#CC1C2CCC1C1C(=O)NCC21
InChIInChI=1S/C11H13NO/c1-2-6-7-3-4-8(6)10-9(7)5-12-11(10)13/h1,6-10H,3-5H2,(H,12,13)
InChIKeyKSZAMVYDMJRWMU-UHFFFAOYSA-N
XLogP0.64
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.23
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Octahydro-1H-4,7-methanoisoindol-1-one
CID 25073258
10-Ethynyl-10-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 134943569
10,10-Dimethyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 134965168
N-propargylbicyclo[2.2.1]heptane-2,3-dicarboximide
CID 14096692
(1R,2S,6R,7S)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 14096693
(1S,2S,6R,7R)-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 14096695
Spiro[bicyclo[2.2.1]heptane-2,4'-pyrrolidine]-2'-one
CID 54312281
4-Azatricyclo[5.3.1.02,6]undecan-3-one
CID 58097974
3-N-prop-2-ynylbicyclo[2.2.1]heptane-2,3-dicarboxamide
CID 88123413
(1R,2R,6S,7S)-8,9-dideuterio-4-prop-2-ynyl-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 89900619
(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
CID 130254509
(2R,6S)-4-[6-(prop-2-ynylamino)hexyl]-4-azatricyclo[5.2.1.02,6]decane-3,5-dione
CID 134603004

Frequently Asked Questions

What is the IUPAC name of 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one (CID 130019616) is 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one is C#CC1C2CCC1C1C(=O)NCC21.
What is the InChIKey of 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is KSZAMVYDMJRWMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO/c1-2-6-7-3-4-8(6)10-9(7)5-12-11(10)13/h1,6-10H,3-5H2,(H,12,13).
What are the key properties of 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 175.23 g/mol, XLogP of 0.64, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 10-ethynyl-4-azatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 130019616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).