4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole

C9H6BrNO3 — CID 117393139

IUPAC4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1ccc2c(c1Br)OCO2
InChIInChI=1S/C9H6BrNO3/c10-8-6(3-11-4-12)1-2-7-9(8)14-5-13-7/h1-2H,3,5H2
InChIKeyUTOGAXCXRVLIQW-UHFFFAOYSA-N
MW256.05 g/mol
LogP2.01
Rot. Bonds2

About 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole

4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole (PubChem CID 117393139) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
PubChem CID117393139
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1ccc2c(c1Br)OCO2
InChIInChI=1S/C9H6BrNO3/c10-8-6(3-11-4-12)1-2-7-9(8)14-5-13-7/h1-2H,3,5H2
InChIKeyUTOGAXCXRVLIQW-UHFFFAOYSA-N
XLogP2.01
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.05
LogP ≤ 52.01
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

5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393141
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
2-(4-bromo-1,3-benzodioxol-5-yl)acetyl chloride
CID 131851730
6-chloro-7-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepine
CID 117351753
6-(isocyanatomethyl)-5-methylsulfanyl-2,3-dihydro-1,4-benzodioxine
CID 117346568
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
4-chloro-5-fluoro-6-(isocyanatomethyl)-1,3-benzodioxole
CID 117331245
5-bromo-4-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
7-chloro-4-ethyl-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117351760

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole (CID 117393139) is 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole is O=C=NCc1ccc2c(c1Br)OCO2.
What is the InChIKey of 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole?
The InChIKey is UTOGAXCXRVLIQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-8-6(3-11-4-12)1-2-7-9(8)14-5-13-7/h1-2H,3,5H2.
What are the key properties of 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole?
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole has a molecular weight of 256.05 g/mol, XLogP of 2.01, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 117393139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).