4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one

C14H15N3O3 — CID 101083400

IUPAC4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one
SMILESCCOC1=C(c2ccccc2)C(=O)C1(N=[N+]=[N-])OCC
InChIInChI=1S/C14H15N3O3/c1-3-19-13-11(10-8-6-5-7-9-10)12(18)14(13,16-17-15)20-4-2/h5-9H,3-4H2,1-2H3
InChIKeyHZQJAKNRXBIZHA-UHFFFAOYSA-N
MW273.29 g/mol
LogP3.06
Rot. Bonds6

About 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one

4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one (PubChem CID 101083400) has the molecular formula C14H15N3O3 and a molecular weight of 273.29 g/mol. Its IUPAC name is 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one.

Molecular Properties

Compound Name4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one
PubChem CID101083400
Molecular FormulaC14H15N3O3
Molecular Weight273.29 g/mol
Exact Mass273.11
IUPAC Name4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one
SMILESCCOC1=C(c2ccccc2)C(=O)C1(N=[N+]=[N-])OCC
InChIInChI=1S/C14H15N3O3/c1-3-19-13-11(10-8-6-5-7-9-10)12(18)14(13,16-17-15)20-4-2/h5-9H,3-4H2,1-2H3
InChIKeyHZQJAKNRXBIZHA-UHFFFAOYSA-N
XLogP3.06
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 53.06
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'}

Analyze 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one?
The IUPAC name of 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one (CID 101083400) is 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one.
What is the SMILES notation for 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one?
The canonical SMILES for 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one is CCOC1=C(c2ccccc2)C(=O)C1(N=[N+]=[N-])OCC.
What is the InChIKey of 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one?
The InChIKey is HZQJAKNRXBIZHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3O3/c1-3-19-13-11(10-8-6-5-7-9-10)12(18)14(13,16-17-15)20-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of 4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one?
4-azido-3,4-diethoxy-2-phenylcyclobut-2-en-1-one has a molecular weight of 273.29 g/mol, XLogP of 3.06, 6 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-phenylcyclobut-2-en-1-one is sourced from PubChem (CID 101083400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).