4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one

C16H15N3O3 — CID 101083401

IUPAC4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(C#Cc2ccccc2)C(=O)C1(N=[N+]=[N-])OCC
InChIInChI=1S/C16H15N3O3/c1-3-21-15-13(11-10-12-8-6-5-7-9-12)14(20)16(15,18-19-17)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyIMBVFLYJWPBZDJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP2.95
Rot. Bonds5

About 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one

4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one (PubChem CID 101083401) has the molecular formula C16H15N3O3 and a molecular weight of 297.31 g/mol. Its IUPAC name is 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one.

Molecular Properties

Compound Name4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one
PubChem CID101083401
Molecular FormulaC16H15N3O3
Molecular Weight297.31 g/mol
Exact Mass297.11
IUPAC Name4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one
SMILESCCOC1=C(C#Cc2ccccc2)C(=O)C1(N=[N+]=[N-])OCC
InChIInChI=1S/C16H15N3O3/c1-3-21-15-13(11-10-12-8-6-5-7-9-12)14(20)16(15,18-19-17)22-4-2/h5-9H,3-4H2,1-2H3
InChIKeyIMBVFLYJWPBZDJ-UHFFFAOYSA-N
XLogP2.95
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one?
The IUPAC name of 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one (CID 101083401) is 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one.
What is the SMILES notation for 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one?
The canonical SMILES for 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one is CCOC1=C(C#Cc2ccccc2)C(=O)C1(N=[N+]=[N-])OCC.
What is the InChIKey of 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one?
The InChIKey is IMBVFLYJWPBZDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O3/c1-3-21-15-13(11-10-12-8-6-5-7-9-12)14(20)16(15,18-19-17)22-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one?
4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one has a molecular weight of 297.31 g/mol, XLogP of 2.95, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-azido-3,4-diethoxy-2-(2-phenylethynyl)cyclobut-2-en-1-one is sourced from PubChem (CID 101083401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).