3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine

C16H15N3O2 — CID 90866841

IUPAC3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1-c1cccc2c1OC(CN=[N+]=[N-])CO2
InChIInChI=1S/C16H15N3O2/c1-11-5-2-3-6-13(11)14-7-4-8-15-16(14)21-12(10-20-15)9-18-19-17/h2-8,12H,9-10H2,1H3
InChIKeyAGYPPESHTDVLAF-UHFFFAOYSA-N
MW281.31 g/mol
LogP4.11
Rot. Bonds3

About 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine

3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 90866841) has the molecular formula C16H15N3O2 and a molecular weight of 281.31 g/mol. Its IUPAC name is 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID90866841
Molecular FormulaC16H15N3O2
Molecular Weight281.31 g/mol
Exact Mass281.12
IUPAC Name3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1-c1cccc2c1OC(CN=[N+]=[N-])CO2
InChIInChI=1S/C16H15N3O2/c1-11-5-2-3-6-13(11)14-7-4-8-15-16(14)21-12(10-20-15)9-18-19-17/h2-8,12H,9-10H2,1H3
InChIKeyAGYPPESHTDVLAF-UHFFFAOYSA-N
XLogP4.11
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90692480
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 91134194
[5-(2-methoxyphenyl)-2,3-dihydro-1,4-benzodioxin-3-yl]methanamine
CID 12002315
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
4-(2-methylphenyl)-1,3-benzodioxole
CID 22344656
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(2R)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-chromene
CID 86609101
(2S)-2-(azidomethyl)-8-(2-chlorophenyl)-3,4-dihydro-2H-1,4-benzoxazine
CID 86638908

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine (CID 90866841) is 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine is Cc1ccccc1-c1cccc2c1OC(CN=[N+]=[N-])CO2.
What is the InChIKey of 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is AGYPPESHTDVLAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-11-5-2-3-6-13(11)14-7-4-8-15-16(14)21-12(10-20-15)9-18-19-17/h2-8,12H,9-10H2,1H3.
What are the key properties of 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 281.31 g/mol, XLogP of 4.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 90866841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).