8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

C11H10BrNO4 — CID 117482887

IUPAC8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESO=C=NCc1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H10BrNO4/c12-8-4-9-11(17-3-1-2-16-9)7(10(8)15)5-13-6-14/h4,15H,1-3,5H2
InChIKeyRYDJGHNFHNKSGS-UHFFFAOYSA-N
MW300.11 g/mol
LogP2.15
Rot. Bonds2

About 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol

8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (PubChem CID 117482887) has the molecular formula C11H10BrNO4 and a molecular weight of 300.11 g/mol. Its IUPAC name is 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.

Molecular Properties

Compound Name8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
PubChem CID117482887
Molecular FormulaC11H10BrNO4
Molecular Weight300.11 g/mol
Exact Mass298.98
IUPAC Name8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
SMILESO=C=NCc1c(O)c(Br)cc2c1OCCCO2
InChIInChI=1S/C11H10BrNO4/c12-8-4-9-11(17-3-1-2-16-9)7(10(8)15)5-13-6-14/h4,15H,1-3,5H2
InChIKeyRYDJGHNFHNKSGS-UHFFFAOYSA-N
XLogP2.15
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.11
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

6-chloro-5-(isocyanatomethyl)-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117355985
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
8-bromo-6-(2-hydroxypropyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117487912
8-(isocyanatomethyl)-6-methyl-3,4-dihydro-2H-1,5-benzodioxepine
CID 117311956
6-bromo-2-(isocyanatomethyl)-3,4-dimethylphenol
CID 117393211
3-(7-bromo-6-hydroxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanal
CID 117462715
10-(isocyanatomethyl)-2,3,4,7,8,9-hexahydropyrano[2,3-g]chromen-5-ol
CID 117406838
5-(aminooxymethyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117441552
2-amino-1-(8-bromo-7-hydroxy-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)ethanone
CID 117486137
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
5-(2-aminopropyl)-7-bromo-2,3-dihydro-1,4-benzodioxin-6-ol
CID 117464917
6-bromo-4-ethyl-1,3-benzodioxol-5-ol
CID 84704791

Frequently Asked Questions

What is the IUPAC name of 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The IUPAC name of 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol (CID 117482887) is 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol.
What is the SMILES notation for 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The canonical SMILES for 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is O=C=NCc1c(O)c(Br)cc2c1OCCCO2.
What is the InChIKey of 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
The InChIKey is RYDJGHNFHNKSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO4/c12-8-4-9-11(17-3-1-2-16-9)7(10(8)15)5-13-6-14/h4,15H,1-3,5H2.
What are the key properties of 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol?
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol has a molecular weight of 300.11 g/mol, XLogP of 2.15, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol is sourced from PubChem (CID 117482887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).