2-azido-2-fluoro-3H-inden-1-one

C9H6FN3O — CID 176914009

IUPAC2-azido-2-fluoro-3H-inden-1-one
SMILES[N-]=[N+]=NC1(F)Cc2ccccc2C1=O
InChIInChI=1S/C9H6FN3O/c10-9(12-13-11)5-6-3-1-2-4-7(6)8(9)14/h1-4H,5H2
InChIKeyHXCQEUBBSCPPDJ-UHFFFAOYSA-N
MW191.17 g/mol
LogP2.40
Rot. Bonds1

About 2-azido-2-fluoro-3H-inden-1-one

2-azido-2-fluoro-3H-inden-1-one (PubChem CID 176914009) has the molecular formula C9H6FN3O and a molecular weight of 191.17 g/mol. Its IUPAC name is 2-azido-2-fluoro-3H-inden-1-one.

Molecular Properties

Compound Name2-azido-2-fluoro-3H-inden-1-one
PubChem CID176914009
Molecular FormulaC9H6FN3O
Molecular Weight191.17 g/mol
Exact Mass191.05
IUPAC Name2-azido-2-fluoro-3H-inden-1-one
SMILES[N-]=[N+]=NC1(F)Cc2ccccc2C1=O
InChIInChI=1S/C9H6FN3O/c10-9(12-13-11)5-6-3-1-2-4-7(6)8(9)14/h1-4H,5H2
InChIKeyHXCQEUBBSCPPDJ-UHFFFAOYSA-N
XLogP2.40
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.17
LogP ≤ 52.40
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': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-2-fluoro-3H-inden-1-one?
The IUPAC name of 2-azido-2-fluoro-3H-inden-1-one (CID 176914009) is 2-azido-2-fluoro-3H-inden-1-one.
What is the SMILES notation for 2-azido-2-fluoro-3H-inden-1-one?
The canonical SMILES for 2-azido-2-fluoro-3H-inden-1-one is [N-]=[N+]=NC1(F)Cc2ccccc2C1=O.
What is the InChIKey of 2-azido-2-fluoro-3H-inden-1-one?
The InChIKey is HXCQEUBBSCPPDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O/c10-9(12-13-11)5-6-3-1-2-4-7(6)8(9)14/h1-4H,5H2.
What are the key properties of 2-azido-2-fluoro-3H-inden-1-one?
2-azido-2-fluoro-3H-inden-1-one has a molecular weight of 191.17 g/mol, XLogP of 2.40, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2-fluoro-3H-inden-1-one is sourced from PubChem (CID 176914009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).