(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one

C17H14BrN3O — CID 71485331

IUPAC(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one
SMILES[N-]=[N+]=NCC/C(=C/c1ccccc1Br)C(=O)c1ccccc1
InChIInChI=1S/C17H14BrN3O/c18-16-9-5-4-8-14(16)12-15(10-11-20-21-19)17(22)13-6-2-1-3-7-13/h1-9,12H,10-11H2/b15-12-
InChIKeyBQYYBPUNWMZLRD-QINSGFPZSA-N
MW356.22 g/mol
LogP5.42
Rot. Bonds6

About (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one

(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one (PubChem CID 71485331) has the molecular formula C17H14BrN3O and a molecular weight of 356.22 g/mol. Its IUPAC name is (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one.

Molecular Properties

Compound Name(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one
PubChem CID71485331
Molecular FormulaC17H14BrN3O
Molecular Weight356.22 g/mol
Exact Mass355.03
IUPAC Name(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one
SMILES[N-]=[N+]=NCC/C(=C/c1ccccc1Br)C(=O)c1ccccc1
InChIInChI=1S/C17H14BrN3O/c18-16-9-5-4-8-14(16)12-15(10-11-20-21-19)17(22)13-6-2-1-3-7-13/h1-9,12H,10-11H2/b15-12-
InChIKeyBQYYBPUNWMZLRD-QINSGFPZSA-N
XLogP5.42
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.22
LogP ≤ 55.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one?
The IUPAC name of (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one (CID 71485331) is (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one.
What is the SMILES notation for (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one?
The canonical SMILES for (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one is [N-]=[N+]=NCC/C(=C/c1ccccc1Br)C(=O)c1ccccc1.
What is the InChIKey of (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one?
The InChIKey is BQYYBPUNWMZLRD-QINSGFPZSA-N. The full InChI is InChI=1S/C17H14BrN3O/c18-16-9-5-4-8-14(16)12-15(10-11-20-21-19)17(22)13-6-2-1-3-7-13/h1-9,12H,10-11H2/b15-12-.
What are the key properties of (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one?
(2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one has a molecular weight of 356.22 g/mol, XLogP of 5.42, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-4-azido-2-[(2-bromophenyl)methylidene]-1-phenylbutan-1-one is sourced from PubChem (CID 71485331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).