1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one

C9H6FN5O — CID 102351170

IUPAC1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)Cc1ccc(F)c(N=[N+]=[N-])c1
InChIInChI=1S/C9H6FN5O/c10-8-2-1-6(3-7(16)5-13-11)4-9(8)14-15-12/h1-2,4-5H,3H2
InChIKeyAEDXOXHOVWSMEL-UHFFFAOYSA-N
MW219.18 g/mol
LogP2.18
Rot. Bonds4

About 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one

1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one (PubChem CID 102351170) has the molecular formula C9H6FN5O and a molecular weight of 219.18 g/mol. Its IUPAC name is 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one.

Molecular Properties

Compound Name1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one
PubChem CID102351170
Molecular FormulaC9H6FN5O
Molecular Weight219.18 g/mol
Exact Mass219.06
IUPAC Name1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one
SMILES[N-]=[N+]=CC(=O)Cc1ccc(F)c(N=[N+]=[N-])c1
InChIInChI=1S/C9H6FN5O/c10-8-2-1-6(3-7(16)5-13-11)4-9(8)14-15-12/h1-2,4-5H,3H2
InChIKeyAEDXOXHOVWSMEL-UHFFFAOYSA-N
XLogP2.18
TPSA102.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.18
LogP ≤ 52.18
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': 'imine_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 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one?
The IUPAC name of 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one (CID 102351170) is 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one.
What is the SMILES notation for 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one?
The canonical SMILES for 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one is [N-]=[N+]=CC(=O)Cc1ccc(F)c(N=[N+]=[N-])c1.
What is the InChIKey of 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one?
The InChIKey is AEDXOXHOVWSMEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN5O/c10-8-2-1-6(3-7(16)5-13-11)4-9(8)14-15-12/h1-2,4-5H,3H2.
What are the key properties of 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one?
1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one has a molecular weight of 219.18 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-azido-4-fluorophenyl)-3-diazopropan-2-one is sourced from PubChem (CID 102351170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).