3-azido-4-prop-2-ynoxybut-1-ene

C7H9N3O — CID 138982903

IUPAC3-azido-4-prop-2-ynoxybut-1-ene
SMILESC#CCOCC(C=C)N=[N+]=[N-]
InChIInChI=1S/C7H9N3O/c1-3-5-11-6-7(4-2)9-10-8/h1,4,7H,2,5-6H2
InChIKeyNQYGNZIICXGGRU-UHFFFAOYSA-N
MW151.17 g/mol
LogP1.50
Rot. Bonds5

About 3-azido-4-prop-2-ynoxybut-1-ene

3-azido-4-prop-2-ynoxybut-1-ene (PubChem CID 138982903) has the molecular formula C7H9N3O and a molecular weight of 151.17 g/mol. Its IUPAC name is 3-azido-4-prop-2-ynoxybut-1-ene.

Molecular Properties

Compound Name3-azido-4-prop-2-ynoxybut-1-ene
PubChem CID138982903
Molecular FormulaC7H9N3O
Molecular Weight151.17 g/mol
Exact Mass151.07
IUPAC Name3-azido-4-prop-2-ynoxybut-1-ene
SMILESC#CCOCC(C=C)N=[N+]=[N-]
InChIInChI=1S/C7H9N3O/c1-3-5-11-6-7(4-2)9-10-8/h1,4,7H,2,5-6H2
InChIKeyNQYGNZIICXGGRU-UHFFFAOYSA-N
XLogP1.50
TPSA57.99 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500151.17
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-azido-4-prop-2-ynoxybut-1-ene?
The IUPAC name of 3-azido-4-prop-2-ynoxybut-1-ene (CID 138982903) is 3-azido-4-prop-2-ynoxybut-1-ene.
What is the SMILES notation for 3-azido-4-prop-2-ynoxybut-1-ene?
The canonical SMILES for 3-azido-4-prop-2-ynoxybut-1-ene is C#CCOCC(C=C)N=[N+]=[N-].
What is the InChIKey of 3-azido-4-prop-2-ynoxybut-1-ene?
The InChIKey is NQYGNZIICXGGRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N3O/c1-3-5-11-6-7(4-2)9-10-8/h1,4,7H,2,5-6H2.
What are the key properties of 3-azido-4-prop-2-ynoxybut-1-ene?
3-azido-4-prop-2-ynoxybut-1-ene has a molecular weight of 151.17 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-4-prop-2-ynoxybut-1-ene is sourced from PubChem (CID 138982903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).