4-(bromomethyl)-1,3-benzodioxole

C8H7BrO2 — CID 22505967

IUPAC4-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1cccc2c1OCO2
InChIInChI=1S/C8H7BrO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5H2
InChIKeyNXSORIZRMNGQNL-UHFFFAOYSA-N
MW215.05 g/mol
LogP2.31
Rot. Bonds1

About 4-(bromomethyl)-1,3-benzodioxole

4-(bromomethyl)-1,3-benzodioxole (PubChem CID 22505967) has the molecular formula C8H7BrO2 and a molecular weight of 215.05 g/mol. Its IUPAC name is 4-(bromomethyl)-1,3-benzodioxole.

Molecular Properties

Compound Name4-(bromomethyl)-1,3-benzodioxole
PubChem CID22505967
Molecular FormulaC8H7BrO2
Molecular Weight215.05 g/mol
Exact Mass213.96
IUPAC Name4-(bromomethyl)-1,3-benzodioxole
SMILESBrCc1cccc2c1OCO2
InChIInChI=1S/C8H7BrO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5H2
InChIKeyNXSORIZRMNGQNL-UHFFFAOYSA-N
XLogP2.31
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.05
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-(3-methyl-2-propan-2-ylbutyl)-1,3-benzodioxole
CID 126542882
2-(1,3-benzodioxol-4-yl)acetaldehyde
CID 23424128
1-(1,3-benzodioxol-4-yl)-N,N-dimethylpropan-2-amine
CID 101045626
4-(1-bromo-2-methylpropan-2-yl)-1,3-benzodioxole
CID 83693436
N-(1,3-benzodioxol-4-ylmethyl)-3,3-dimethylbutan-2-amine
CID 115623154
(2R)-2-(1,3-benzodioxol-4-ylmethylamino)propan-1-ol
CID 93187645
1-(1,3-benzodioxol-4-yl)-N-ethoxymethanamine
CID 82710463
N'-(1,3-benzodioxol-4-ylmethyl)ethane-1,2-diamine
CID 60888930
N-(1,3-benzodioxol-4-ylmethyl)-N-methylsulfamoyl fluoride
CID 154879529
N-(1,3-benzodioxol-4-ylmethyl)-2,6-dichloroaniline
CID 65467779
5-(1,3-benzodioxol-4-ylmethyl)-6-ethyl-1,3-benzodioxole
CID 171509585
2-(1,3-benzodioxol-4-ylmethylamino)-3-methylbutan-1-ol
CID 79254249

Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-1,3-benzodioxole?
The IUPAC name of 4-(bromomethyl)-1,3-benzodioxole (CID 22505967) is 4-(bromomethyl)-1,3-benzodioxole.
What is the SMILES notation for 4-(bromomethyl)-1,3-benzodioxole?
The canonical SMILES for 4-(bromomethyl)-1,3-benzodioxole is BrCc1cccc2c1OCO2.
What is the InChIKey of 4-(bromomethyl)-1,3-benzodioxole?
The InChIKey is NXSORIZRMNGQNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7BrO2/c9-4-6-2-1-3-7-8(6)11-5-10-7/h1-3H,4-5H2.
What are the key properties of 4-(bromomethyl)-1,3-benzodioxole?
4-(bromomethyl)-1,3-benzodioxole has a molecular weight of 215.05 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-1,3-benzodioxole is sourced from PubChem (CID 22505967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).