5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole

C11H10BrNO3 — CID 117456670

IUPAC5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2cc(Br)c(CN=C=O)cc2O1
InChIInChI=1S/C11H10BrNO3/c1-11(2)15-9-3-7(5-13-6-14)8(12)4-10(9)16-11/h3-4H,5H2,1-2H3
InChIKeySGNCVXDCYOXSLE-UHFFFAOYSA-N
MW284.11 g/mol
LogP2.79
Rot. Bonds2

About 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole

5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole (PubChem CID 117456670) has the molecular formula C11H10BrNO3 and a molecular weight of 284.11 g/mol. Its IUPAC name is 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole.

Molecular Properties

Compound Name5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
PubChem CID117456670
Molecular FormulaC11H10BrNO3
Molecular Weight284.11 g/mol
Exact Mass282.98
IUPAC Name5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole
SMILESCC1(C)Oc2cc(Br)c(CN=C=O)cc2O1
InChIInChI=1S/C11H10BrNO3/c1-11(2)15-9-3-7(5-13-6-14)8(12)4-10(9)16-11/h3-4H,5H2,1-2H3
InChIKeySGNCVXDCYOXSLE-UHFFFAOYSA-N
XLogP2.79
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.11
LogP ≤ 52.79
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'}

Analyze 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-bromo-7-(isocyanatomethyl)-4H-1,3-benzodioxine
CID 117428145
1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)-2-methylpropan-2-amine
CID 117483588
5-(isocyanatomethyl)-6-propan-2-yl-1,3-benzodioxole
CID 117311969
5-(1-isocyanatocyclopropyl)-2,2,6-trimethyl-1,3-benzodioxole
CID 117364697
1-bromo-3-(isocyanatomethyl)-2-methylbenzene
CID 117324681
1-bromo-3-(isocyanatomethyl)-2,5-dimethoxybenzene
CID 117432561
2-bromo-1-(isocyanatomethyl)-4-(trifluoromethyl)benzene
CID 117114796
2,2,3,3-tetrafluoro-6-(isocyanatomethyl)-1,4-benzodioxine
CID 117411793
1-(6-bromo-2,2-dimethyl-1,3-benzodioxol-5-yl)cyclopropan-1-ol
CID 117458875
6-bromo-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117393143
1-bromo-4-chloro-5-(isocyanatomethyl)-2-methoxybenzene
CID 117443198
2,2-difluoro-4-(isocyanatomethyl)-1,3-benzodioxole
CID 117303476

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole?
The IUPAC name of 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole (CID 117456670) is 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole.
What is the SMILES notation for 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole?
The canonical SMILES for 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole is CC1(C)Oc2cc(Br)c(CN=C=O)cc2O1.
What is the InChIKey of 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole?
The InChIKey is SGNCVXDCYOXSLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrNO3/c1-11(2)15-9-3-7(5-13-6-14)8(12)4-10(9)16-11/h3-4H,5H2,1-2H3.
What are the key properties of 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole?
5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole has a molecular weight of 284.11 g/mol, XLogP of 2.79, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-(isocyanatomethyl)-2,2-dimethyl-1,3-benzodioxole is sourced from PubChem (CID 117456670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).