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

C22H17N3O3 — CID 89499579

IUPAC1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
SMILESCC(=O)c1ccccc1.[N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9N3O2.C8H8O/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h1-9H;2-6H,1H3
InChIKeyJIHHCPDGYADSKV-UHFFFAOYSA-N
MW371.40 g/mol
LogP5.58
Rot. Bonds5

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

1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone (PubChem CID 89499579) has the molecular formula C22H17N3O3 and a molecular weight of 371.40 g/mol. Its IUPAC name is 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone.

Molecular Properties

Compound Name1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
PubChem CID89499579
Molecular FormulaC22H17N3O3
Molecular Weight371.40 g/mol
Exact Mass371.13
IUPAC Name1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone
SMILESCC(=O)c1ccccc1.[N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1
InChIInChI=1S/C14H9N3O2.C8H8O/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h1-9H;2-6H,1H3
InChIKeyJIHHCPDGYADSKV-UHFFFAOYSA-N
XLogP5.58
TPSA99.97 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500371.40
LogP ≤ 55.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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;1-phenylethanone?
The IUPAC name of 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone (CID 89499579) is 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone.
What is the SMILES notation for 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone?
The canonical SMILES for 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone is CC(=O)c1ccccc1.[N-]=[N+]=Nc1ccc(C(=O)C(=O)c2ccccc2)cc1.
What is the InChIKey of 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone?
The InChIKey is JIHHCPDGYADSKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3O2.C8H8O/c15-17-16-12-8-6-11(7-9-12)14(19)13(18)10-4-2-1-3-5-10;1-7(9)8-5-3-2-4-6-8/h1-9H;2-6H,1H3.
What are the key properties of 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone?
1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone has a molecular weight of 371.40 g/mol, XLogP of 5.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidophenyl)-2-phenylethane-1,2-dione;1-phenylethanone is sourced from PubChem (CID 89499579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).