1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone

C11H10FN3O3 — CID 155318778

IUPAC1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
SMILESCC(=O)c1cc(F)cc2c1O[C@H](CN=[N+]=[N-])CO2
InChIInChI=1S/C11H10FN3O3/c1-6(16)9-2-7(12)3-10-11(9)18-8(5-17-10)4-14-15-13/h2-3,8H,4-5H2,1H3/t8-/m1/s1
InChIKeyJQCHNFPZEZVLQG-MRVPVSSYSA-N
MW251.22 g/mol
LogP2.48
Rot. Bonds3

About 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone

1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone (PubChem CID 155318778) has the molecular formula C11H10FN3O3 and a molecular weight of 251.22 g/mol. Its IUPAC name is 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
PubChem CID155318778
Molecular FormulaC11H10FN3O3
Molecular Weight251.22 g/mol
Exact Mass251.07
IUPAC Name1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
SMILESCC(=O)c1cc(F)cc2c1O[C@H](CN=[N+]=[N-])CO2
InChIInChI=1S/C11H10FN3O3/c1-6(16)9-2-7(12)3-10-11(9)18-8(5-17-10)4-14-15-13/h2-3,8H,4-5H2,1H3/t8-/m1/s1
InChIKeyJQCHNFPZEZVLQG-MRVPVSSYSA-N
XLogP2.48
TPSA84.29 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.22
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 164829825
2-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
CID 163204538
1-[(2S)-7-fluoro-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155324142
1-[(3S)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-3-yl]ethanesulfonic acid
CID 175183445
[(2R)-5-acetyl-7-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl]methyl methanesulfonate
CID 164829829
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
1-[(3S)-5-hydroxy-3-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]ethanone
CID 69017006
(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 91134194

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The IUPAC name of 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone (CID 155318778) is 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone.
What is the SMILES notation for 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The canonical SMILES for 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone is CC(=O)c1cc(F)cc2c1O[C@H](CN=[N+]=[N-])CO2.
What is the InChIKey of 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
The InChIKey is JQCHNFPZEZVLQG-MRVPVSSYSA-N. The full InChI is InChI=1S/C11H10FN3O3/c1-6(16)9-2-7(12)3-10-11(9)18-8(5-17-10)4-14-15-13/h2-3,8H,4-5H2,1H3/t8-/m1/s1.
What are the key properties of 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone?
1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone has a molecular weight of 251.22 g/mol, XLogP of 2.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone is sourced from PubChem (CID 155318778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).