(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one

C13H12FN3O — CID 134954613

IUPAC(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one
SMILESC=C(C)C[C@@]1(N=[N+]=[N-])Cc2ccc(F)cc2C1=O
InChIInChI=1S/C13H12FN3O/c1-8(2)6-13(16-17-15)7-9-3-4-10(14)5-11(9)12(13)18/h3-5H,1,6-7H2,2H3/t13-/m1/s1
InChIKeyXFSBMHRAPCXEEX-CYBMUJFWSA-N
MW245.26 g/mol
LogP3.58
Rot. Bonds3

About (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one

(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one (PubChem CID 134954613) has the molecular formula C13H12FN3O and a molecular weight of 245.26 g/mol. Its IUPAC name is (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one.

Molecular Properties

Compound Name(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one
PubChem CID134954613
Molecular FormulaC13H12FN3O
Molecular Weight245.26 g/mol
Exact Mass245.10
IUPAC Name(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one
SMILESC=C(C)C[C@@]1(N=[N+]=[N-])Cc2ccc(F)cc2C1=O
InChIInChI=1S/C13H12FN3O/c1-8(2)6-13(16-17-15)7-9-3-4-10(14)5-11(9)12(13)18/h3-5H,1,6-7H2,2H3/t13-/m1/s1
InChIKeyXFSBMHRAPCXEEX-CYBMUJFWSA-N
XLogP3.58
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.26
LogP ≤ 53.58
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': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The IUPAC name of (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one (CID 134954613) is (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one.
What is the SMILES notation for (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The canonical SMILES for (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one is C=C(C)C[C@@]1(N=[N+]=[N-])Cc2ccc(F)cc2C1=O.
What is the InChIKey of (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one?
The InChIKey is XFSBMHRAPCXEEX-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H12FN3O/c1-8(2)6-13(16-17-15)7-9-3-4-10(14)5-11(9)12(13)18/h3-5H,1,6-7H2,2H3/t13-/m1/s1.
What are the key properties of (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one?
(2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one has a molecular weight of 245.26 g/mol, XLogP of 3.58, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-azido-6-fluoro-2-(2-methylprop-2-enyl)-3H-inden-1-one is sourced from PubChem (CID 134954613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).