1-(4-azidophenyl)-2-phenylethane-1,2-dione

C14H9N3O2 — CID 89499580

IUPAC1-(4-azidophenyl)-2-phenylethane-1,2-dione
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9N3O2/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyLBYATZDKPMWQDZ-UHFFFAOYSA-N
MW251.25 g/mol
LogP3.69
Rot. Bonds4

About 1-(4-azidophenyl)-2-phenylethane-1,2-dione

1-(4-azidophenyl)-2-phenylethane-1,2-dione (PubChem CID 89499580) has the molecular formula C14H9N3O2 and a molecular weight of 251.25 g/mol. Its IUPAC name is 1-(4-azidophenyl)-2-phenylethane-1,2-dione.

Molecular Properties

Compound Name1-(4-azidophenyl)-2-phenylethane-1,2-dione
PubChem CID89499580
Molecular FormulaC14H9N3O2
Molecular Weight251.25 g/mol
Exact Mass251.07
IUPAC Name1-(4-azidophenyl)-2-phenylethane-1,2-dione
SMILES[N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9N3O2/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10/h1-9H
InChIKeyLBYATZDKPMWQDZ-UHFFFAOYSA-N
XLogP3.69
TPSA82.90 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.25
LogP ≤ 53.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(4-azidophenyl)-2-phenylethane-1,2-dione?
The IUPAC name of 1-(4-azidophenyl)-2-phenylethane-1,2-dione (CID 89499580) is 1-(4-azidophenyl)-2-phenylethane-1,2-dione.
What is the SMILES notation for 1-(4-azidophenyl)-2-phenylethane-1,2-dione?
The canonical SMILES for 1-(4-azidophenyl)-2-phenylethane-1,2-dione is [N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-azidophenyl)-2-phenylethane-1,2-dione?
The InChIKey is LBYATZDKPMWQDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10/h1-9H.
What are the key properties of 1-(4-azidophenyl)-2-phenylethane-1,2-dione?
1-(4-azidophenyl)-2-phenylethane-1,2-dione has a molecular weight of 251.25 g/mol, XLogP of 3.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-2-phenylethane-1,2-dione is sourced from PubChem (CID 89499580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).