3-azidoadamantan-1-ol;hepta-1,3,5-triyne

C17H19N3O — CID 167678065

IUPAC3-azidoadamantan-1-ol;hepta-1,3,5-triyne
SMILESC#CC#CC#CC.[N-]=[N+]=NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C10H15N3O.C7H4/c11-13-12-9-2-7-1-8(3-9)5-10(14,4-7)6-9;1-3-5-7-6-4-2/h7-8,14H,1-6H2;1H,2H3
InChIKeyVCNVNTSMBFHMOA-UHFFFAOYSA-N
MW281.36 g/mol
LogP3.03
Rot. Bonds1

About 3-azidoadamantan-1-ol;hepta-1,3,5-triyne

3-azidoadamantan-1-ol;hepta-1,3,5-triyne (PubChem CID 167678065) has the molecular formula C17H19N3O and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-azidoadamantan-1-ol;hepta-1,3,5-triyne.

Molecular Properties

Compound Name3-azidoadamantan-1-ol;hepta-1,3,5-triyne
PubChem CID167678065
Molecular FormulaC17H19N3O
Molecular Weight281.36 g/mol
Exact Mass281.15
IUPAC Name3-azidoadamantan-1-ol;hepta-1,3,5-triyne
SMILESC#CC#CC#CC.[N-]=[N+]=NC12CC3CC(CC(O)(C3)C1)C2
InChIInChI=1S/C10H15N3O.C7H4/c11-13-12-9-2-7-1-8(3-9)5-10(14,4-7)6-9;1-3-5-7-6-4-2/h7-8,14H,1-6H2;1H,2H3
InChIKeyVCNVNTSMBFHMOA-UHFFFAOYSA-N
XLogP3.03
TPSA68.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(5S,7R)-1-azido-3-methyladamantane
CID 92530301
(5S,7R)-3-isocyanatoadamantan-1-ol
CID 130758661
hentetracontadicta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181,183,185,187,189,191,193,195,197,199,201,203,205,207,209,211,213,215,217,219,221,223,225,227,229,231,233,235,237,239-icosahectayne
CID 59401162
trioctacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131,133,135,137,139,141,143,145,147,149,151,153,155,157,159,161,163,165,167,169,171,173,175,177,179,181-hennonacontayne
CID 123903033
deca-1,3,5,7,9-pentayne;dodeca-2,4,6,8,10-pentayne;hexadeca-2,4,6,8,10,12,14-heptayne;hexa-1,3,5-triyne;octa-2,4,6-triyne;tetradeca-1,3,5,7,9,11,13-heptayne
CID 159349668
tripentaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51-hexacosayne
CID 20755377
pentahexaconta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63-dotriacontayne
CID 21043403
tritriacontahecta-1,3,5,7,9,11,13,15,17,19,21,23,25,27,29,31,33,35,37,39,41,43,45,47,49,51,53,55,57,59,61,63,65,67,69,71,73,75,77,79,81,83,85,87,89,91,93,95,97,99,101,103,105,107,109,111,113,115,117,119,121,123,125,127,129,131-hexahexacontayne
CID 58354339
3-tert-butyladamantan-1-ol
CID 59863856
3-[(E)-N-hydroxy-C-methylcarbonimidoyl]adamantan-1-ol
CID 13402898
3-(3-hydroxy-1-adamantyl)adamantan-1-ol
CID 14984938
1-dodeca-1,3,5,7,9,11-hexaynyl-2-hepta-1,3,5-triynyl-4-penta-1,3-diynyl-5-tetradeca-1,3,5,7,9,11,13-heptaynylcyclohexa-1,4-diene
CID 54082101

Frequently Asked Questions

What is the IUPAC name of 3-azidoadamantan-1-ol;hepta-1,3,5-triyne?
The IUPAC name of 3-azidoadamantan-1-ol;hepta-1,3,5-triyne (CID 167678065) is 3-azidoadamantan-1-ol;hepta-1,3,5-triyne.
What is the SMILES notation for 3-azidoadamantan-1-ol;hepta-1,3,5-triyne?
The canonical SMILES for 3-azidoadamantan-1-ol;hepta-1,3,5-triyne is C#CC#CC#CC.[N-]=[N+]=NC12CC3CC(CC(O)(C3)C1)C2.
What is the InChIKey of 3-azidoadamantan-1-ol;hepta-1,3,5-triyne?
The InChIKey is VCNVNTSMBFHMOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O.C7H4/c11-13-12-9-2-7-1-8(3-9)5-10(14,4-7)6-9;1-3-5-7-6-4-2/h7-8,14H,1-6H2;1H,2H3.
What are the key properties of 3-azidoadamantan-1-ol;hepta-1,3,5-triyne?
3-azidoadamantan-1-ol;hepta-1,3,5-triyne has a molecular weight of 281.36 g/mol, XLogP of 3.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidoadamantan-1-ol;hepta-1,3,5-triyne is sourced from PubChem (CID 167678065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).