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

C9H6BrNO3 — CID 117393141

IUPAC5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C9H6BrNO3/c10-7-1-2-8-9(14-5-13-8)6(7)3-11-4-12/h1-2H,3,5H2
InChIKeySJDBRMBAUXVONO-UHFFFAOYSA-N
MW256.05 g/mol
LogP2.01
Rot. Bonds2

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

5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole (PubChem CID 117393141) has the molecular formula C9H6BrNO3 and a molecular weight of 256.05 g/mol. Its IUPAC name is 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
PubChem CID117393141
Molecular FormulaC9H6BrNO3
Molecular Weight256.05 g/mol
Exact Mass254.95
IUPAC Name5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
SMILESO=C=NCc1c(Br)ccc2c1OCO2
InChIInChI=1S/C9H6BrNO3/c10-7-1-2-8-9(14-5-13-8)6(7)3-11-4-12/h1-2H,3,5H2
InChIKeySJDBRMBAUXVONO-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-(nitrosomethyl)-1,3-benzodioxole
CID 91808152
4-bromo-5-(isocyanatomethyl)-1,3-benzodioxole
CID 117393139
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
5-bromo-4-(1-isocyanatocyclobutyl)-1,3-benzodioxole
CID 117476915
8-bromo-6-(isocyanatomethyl)-3,4-dihydro-2H-1,5-benzodioxepin-7-ol
CID 117482887
7-bromo-5-(isocyanatomethyl)-6-methoxy-2,3-dihydro-1,4-benzodioxine
CID 117482886
5-bromo-1,3-benzodioxole-4-carbaldehyde
CID 11031640
1-(5-bromo-1,3-benzodioxol-4-yl)butan-2-amine;hydrochloride
CID 170889163
4-(isocyanatomethyl)-6-methoxy-1,3-benzodioxole
CID 117295438
[1-(5-bromo-1,3-benzodioxol-4-yl)-2-methylpropan-2-yl] carbamate
CID 68548890
2-[(5-bromo-1,3-benzodioxol-4-yl)methyl]pyrrolidine
CID 117456926
6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole?
The IUPAC name of 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole (CID 117393141) is 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole?
The canonical SMILES for 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole is O=C=NCc1c(Br)ccc2c1OCO2.
What is the InChIKey of 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole?
The InChIKey is SJDBRMBAUXVONO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6BrNO3/c10-7-1-2-8-9(14-5-13-8)6(7)3-11-4-12/h1-2H,3,5H2.
What are the key properties of 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole?
5-bromo-4-(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 5-bromo-4-(isocyanatomethyl)-1,3-benzodioxole is sourced from PubChem (CID 117393141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).