5-azidohex-1-yne

C6H9N3 — CID 89255941

IUPAC5-azidohex-1-yne
SMILESC#CCCC(C)N=[N+]=[N-]
InChIInChI=1S/C6H9N3/c1-3-4-5-6(2)8-9-7/h1,6H,4-5H2,2H3
InChIKeyKRZUJIKFRVLMGM-UHFFFAOYSA-N
MW123.16 g/mol
LogP2.10
Rot. Bonds3

About 5-azidohex-1-yne

5-azidohex-1-yne (PubChem CID 89255941) has the molecular formula C6H9N3 and a molecular weight of 123.16 g/mol. Its IUPAC name is 5-azidohex-1-yne.

Molecular Properties

Compound Name5-azidohex-1-yne
PubChem CID89255941
Molecular FormulaC6H9N3
Molecular Weight123.16 g/mol
Exact Mass123.08
IUPAC Name5-azidohex-1-yne
SMILESC#CCCC(C)N=[N+]=[N-]
InChIInChI=1S/C6H9N3/c1-3-4-5-6(2)8-9-7/h1,6H,4-5H2,2H3
InChIKeyKRZUJIKFRVLMGM-UHFFFAOYSA-N
XLogP2.10
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500123.16
LogP ≤ 52.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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

4-azidopentanenitrile
CID 20505518
2,4-diazidopentane
CID 78066525
2-azido-1-iodopropane
CID 12812093
(2S)-2-azidononane
CID 102115708
(2R)-2-azidohexadecane
CID 174670947
1,4-diazidopentane
CID 10820774
2-azido-1-fluoropropane
CID 90071862
(2S)-2-methylhex-5-ynal
CID 58067912
3-azidobutylbenzene
CID 11805255
[(1S,3R)-1-[(1S)-1-azidoethyl]-3-phenylmethoxyhept-6-ynoxy]methylbenzene
CID 42636691
4-azidopentyl acetate
CID 118324349
1,1-diazidoethane
CID 57220591

Frequently Asked Questions

What is the IUPAC name of 5-azidohex-1-yne?
The IUPAC name of 5-azidohex-1-yne (CID 89255941) is 5-azidohex-1-yne.
What is the SMILES notation for 5-azidohex-1-yne?
The canonical SMILES for 5-azidohex-1-yne is C#CCCC(C)N=[N+]=[N-].
What is the InChIKey of 5-azidohex-1-yne?
The InChIKey is KRZUJIKFRVLMGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3/c1-3-4-5-6(2)8-9-7/h1,6H,4-5H2,2H3.
What are the key properties of 5-azidohex-1-yne?
5-azidohex-1-yne has a molecular weight of 123.16 g/mol, XLogP of 2.10, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-azidohex-1-yne is sourced from PubChem (CID 89255941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).