(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one

C10H8N4O4 — CID 86587693

IUPAC(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
SMILES[N-]=[N+]=NC[C@H]1COc2ccc3[nH]c(=O)oc3c2O1
InChIInChI=1S/C10H8N4O4/c11-14-12-3-5-4-16-7-2-1-6-8(9(7)17-5)18-10(15)13-6/h1-2,5H,3-4H2,(H,13,15)/t5-/m0/s1
InChIKeyNAOLIHPGLHRVGO-YFKPBYRVSA-N
MW248.20 g/mol
LogP1.57
Rot. Bonds2

About (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one

(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one (PubChem CID 86587693) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one.

Molecular Properties

Compound Name(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
PubChem CID86587693
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
SMILES[N-]=[N+]=NC[C@H]1COc2ccc3[nH]c(=O)oc3c2O1
InChIInChI=1S/C10H8N4O4/c11-14-12-3-5-4-16-7-2-1-6-8(9(7)17-5)18-10(15)13-6/h1-2,5H,3-4H2,(H,13,15)/t5-/m0/s1
InChIKeyNAOLIHPGLHRVGO-YFKPBYRVSA-N
XLogP1.57
TPSA113.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

8-ethyl-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 23521640
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
2-(azidomethyl)-3,6-dihydro-2H-furo[2,3-f]quinolin-7-one
CID 23369847
(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 91134194
2-(azidomethyl)-2,6-dihydro-1H-furo[3,2-f]quinolin-7-one
CID 23369706
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
1-[(3R)-3-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxin-5-yl]ethanone
CID 155318778
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
(2S)-2-(azidomethyl)-7-fluoro-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 164829825
2-(azidomethyl)-5-chloro-2,3-dihydro-1-benzofuran
CID 66362547

Frequently Asked Questions

What is the IUPAC name of (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one?
The IUPAC name of (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one (CID 86587693) is (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one.
What is the SMILES notation for (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one?
The canonical SMILES for (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one is [N-]=[N+]=NC[C@H]1COc2ccc3[nH]c(=O)oc3c2O1.
What is the InChIKey of (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one?
The InChIKey is NAOLIHPGLHRVGO-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H8N4O4/c11-14-12-3-5-4-16-7-2-1-6-8(9(7)17-5)18-10(15)13-6/h1-2,5H,3-4H2,(H,13,15)/t5-/m0/s1.
What are the key properties of (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one?
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one has a molecular weight of 248.20 g/mol, XLogP of 1.57, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one is sourced from PubChem (CID 86587693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).