6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine

C10H8BrNO3 — CID 117428145

IUPAC6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
SMILESO=C=NCc1cc2c(cc1Br)COCO2
InChIInChI=1S/C10H8BrNO3/c11-9-1-8-4-14-6-15-10(8)2-7(9)3-12-5-13/h1-2H,3-4,6H2
InChIKeyUTVMWWAQBDOATH-UHFFFAOYSA-N
MW270.08 g/mol
LogP2.15
Rot. Bonds2

About 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine

6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine (PubChem CID 117428145) has the molecular formula C10H8BrNO3 and a molecular weight of 270.08 g/mol. Its IUPAC name is 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine.

Molecular Properties

Compound Name6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
PubChem CID117428145
Molecular FormulaC10H8BrNO3
Molecular Weight270.08 g/mol
Exact Mass268.97
IUPAC Name6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
SMILESO=C=NCc1cc2c(cc1Br)COCO2
InChIInChI=1S/C10H8BrNO3/c11-9-1-8-4-14-6-15-10(8)2-7(9)3-12-5-13/h1-2H,3-4,6H2
InChIKeyUTVMWWAQBDOATH-UHFFFAOYSA-N
XLogP2.15
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.08
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

2-(6-bromo-4H-1,3-benzodioxin-7-yl)acetonitrile
CID 84804529
5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
CID 117456670
1-(6-bromo-4H-1,3-benzodioxin-7-yl)propan-2-ol
CID 117434900
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
6-fluoro-5-(isocyanatomethyl)-2,3-dihydro-1-benzofuran
CID 117283360
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
6-fluoro-7-(1-isocyanatocyclopropyl)-4H-1,3-benzodioxine
CID 117341670
2-(6-bromo-4H-1,3-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 117463067
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
6,7-dichloro-4H-1,3-benzodioxine
CID 90695645

Frequently Asked Questions

What is the IUPAC name of 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine?
The IUPAC name of 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine (CID 117428145) is 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine.
What is the SMILES notation for 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine?
The canonical SMILES for 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine is O=C=NCc1cc2c(cc1Br)COCO2.
What is the InChIKey of 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine?
The InChIKey is UTVMWWAQBDOATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO3/c11-9-1-8-4-14-6-15-10(8)2-7(9)3-12-5-13/h1-2H,3-4,6H2.
What are the key properties of 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine?
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine has a molecular weight of 270.08 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine is sourced from PubChem (CID 117428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).