3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine

C16H14ClN3O2 — CID 90692480

IUPAC3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1-c1c(Cl)ccc2c1OC(CN=[N+]=[N-])CO2
InChIInChI=1S/C16H14ClN3O2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)22-11(9-21-14)8-19-20-18/h2-7,11H,8-9H2,1H3
InChIKeyROUJQJISQCXXAH-UHFFFAOYSA-N
MW315.76 g/mol
LogP4.77
Rot. Bonds3

About 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine

3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine (PubChem CID 90692480) has the molecular formula C16H14ClN3O2 and a molecular weight of 315.76 g/mol. Its IUPAC name is 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine.

Molecular Properties

Compound Name3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
PubChem CID90692480
Molecular FormulaC16H14ClN3O2
Molecular Weight315.76 g/mol
Exact Mass315.08
IUPAC Name3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
SMILESCc1ccccc1-c1c(Cl)ccc2c1OC(CN=[N+]=[N-])CO2
InChIInChI=1S/C16H14ClN3O2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)22-11(9-21-14)8-19-20-18/h2-7,11H,8-9H2,1H3
InChIKeyROUJQJISQCXXAH-UHFFFAOYSA-N
XLogP4.77
TPSA67.22 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.76
LogP ≤ 54.77
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

(3S)-3-(azidomethyl)-6-chloro-5-[2-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzodioxine
CID 91134194
3-(azidomethyl)-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine
CID 90866841
3-(azidomethyl)-5-(2-fluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91535920
3-(azidomethyl)-5-(2,5-difluorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 91428665
2-(azidomethyl)-7-(2-chlorophenyl)-2,3-dihydro-1-benzofuran
CID 86599204
(8S)-8-(azidomethyl)-7,8-dihydro-3H-[1,4]dioxino[2,3-g][1,3]benzoxazol-2-one
CID 86587693
(2R)-2-(azidomethyl)-9-(2,6-dichlorophenyl)-2,3,4,5-tetrahydro-1-benzoxepine
CID 86609129
(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
2-(azidomethyl)-7-(4-methylphenyl)-2,3-dihydro-1-benzofuran
CID 86599211
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
benzyl N-[1-[8-(azidomethyl)-7,8-dihydro-[1,4]dioxino[2,3-g]indazol-1-yl]propan-2-yl]carbamate
CID 91043743

Frequently Asked Questions

What is the IUPAC name of 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The IUPAC name of 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine (CID 90692480) is 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine.
What is the SMILES notation for 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The canonical SMILES for 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine is Cc1ccccc1-c1c(Cl)ccc2c1OC(CN=[N+]=[N-])CO2.
What is the InChIKey of 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
The InChIKey is ROUJQJISQCXXAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14ClN3O2/c1-10-4-2-3-5-12(10)15-13(17)6-7-14-16(15)22-11(9-21-14)8-19-20-18/h2-7,11H,8-9H2,1H3.
What are the key properties of 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine?
3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine has a molecular weight of 315.76 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azidomethyl)-6-chloro-5-(2-methylphenyl)-2,3-dihydro-1,4-benzodioxine is sourced from PubChem (CID 90692480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).