5-(bromomethyl)-6-chloro-1,3-benzodioxole

C8H6BrClO2 — CID 19105299

IUPAC5-(bromomethyl)-6-chloro-1,3-benzodioxole
SMILESClc1cc2c(cc1CBr)OCO2
InChIInChI=1S/C8H6BrClO2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2
InChIKeyCYVUVCLPZRJNRF-UHFFFAOYSA-N
MW249.49 g/mol
LogP2.96
Rot. Bonds1

About 5-(bromomethyl)-6-chloro-1,3-benzodioxole

5-(bromomethyl)-6-chloro-1,3-benzodioxole (PubChem CID 19105299) has the molecular formula C8H6BrClO2 and a molecular weight of 249.49 g/mol. Its IUPAC name is 5-(bromomethyl)-6-chloro-1,3-benzodioxole.

Molecular Properties

Compound Name5-(bromomethyl)-6-chloro-1,3-benzodioxole
PubChem CID19105299
Molecular FormulaC8H6BrClO2
Molecular Weight249.49 g/mol
Exact Mass247.92
IUPAC Name5-(bromomethyl)-6-chloro-1,3-benzodioxole
SMILESClc1cc2c(cc1CBr)OCO2
InChIInChI=1S/C8H6BrClO2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2
InChIKeyCYVUVCLPZRJNRF-UHFFFAOYSA-N
XLogP2.96
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.49
LogP ≤ 52.96
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

5-chloro-6-ethyl-1,3-benzodioxole;ethane
CID 176955593
6-(bromomethyl)-1,3-benzodioxol-5-ol
CID 130132308
(2R)-1-(6-chloro-1,3-benzodioxol-5-yl)-N-methylpropan-2-amine
CID 124636589
N-[(6-chloro-1,3-benzodioxol-5-yl)methyl]ethanamine
CID 165438493
5-chloro-6-iodo-1,3-benzodioxole
CID 57443616
2-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 131351020
1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]piperazine
CID 23289937
4-bromo-1-[(6-chloro-1,3-benzodioxol-5-yl)methyl]imidazole
CID 140978869
17,18-bis(bromomethyl)-2,5,8,11,14-pentaoxabicyclo[13.4.0]nonadeca-1(15),16,18-triene
CID 11419643
6-chloro-7-(2-methylbut-3-enyl)-2,3-dihydro-1,4-benzodioxine
CID 83922294
2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-4,4-dimethyl-1,2-oxazolidine-3,5-dione
CID 12811052
1-[(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopropan-1-ol
CID 117354006

Frequently Asked Questions

What is the IUPAC name of 5-(bromomethyl)-6-chloro-1,3-benzodioxole?
The IUPAC name of 5-(bromomethyl)-6-chloro-1,3-benzodioxole (CID 19105299) is 5-(bromomethyl)-6-chloro-1,3-benzodioxole.
What is the SMILES notation for 5-(bromomethyl)-6-chloro-1,3-benzodioxole?
The canonical SMILES for 5-(bromomethyl)-6-chloro-1,3-benzodioxole is Clc1cc2c(cc1CBr)OCO2.
What is the InChIKey of 5-(bromomethyl)-6-chloro-1,3-benzodioxole?
The InChIKey is CYVUVCLPZRJNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6BrClO2/c9-3-5-1-7-8(2-6(5)10)12-4-11-7/h1-2H,3-4H2.
What are the key properties of 5-(bromomethyl)-6-chloro-1,3-benzodioxole?
5-(bromomethyl)-6-chloro-1,3-benzodioxole has a molecular weight of 249.49 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(bromomethyl)-6-chloro-1,3-benzodioxole is sourced from PubChem (CID 19105299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).