methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate

C10H8BrClO4 — CID 22467204

IUPACmethyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)C(Br)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8BrClO4/c1-14-10(13)9(11)5-2-7-8(3-6(5)12)16-4-15-7/h2-3,9H,4H2,1H3
InChIKeyVDCNKTKUSQRHAI-UHFFFAOYSA-N
MW307.53 g/mol
LogP2.68
Rot. Bonds2

About methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate

methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate (PubChem CID 22467204) has the molecular formula C10H8BrClO4 and a molecular weight of 307.53 g/mol. Its IUPAC name is methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate.

Molecular Properties

Compound Namemethyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
PubChem CID22467204
Molecular FormulaC10H8BrClO4
Molecular Weight307.53 g/mol
Exact Mass305.93
IUPAC Namemethyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
SMILESCOC(=O)C(Br)c1cc2c(cc1Cl)OCO2
InChIInChI=1S/C10H8BrClO4/c1-14-10(13)9(11)5-2-7-8(3-6(5)12)16-4-15-7/h2-3,9H,4H2,1H3
InChIKeyVDCNKTKUSQRHAI-UHFFFAOYSA-N
XLogP2.68
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.53
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-(6-chloro-1,3-benzodioxol-5-yl)-2-hydroxyacetate
CID 22467215
methyl (2S)-2-amino-2-(6-chloro-1,3-benzodioxol-5-yl)acetate
CID 131278092
methyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)-2,2-dimethylpropanoate;hydrochloride
CID 171244674
2-(6-chloro-1,3-benzodioxol-5-yl)propanoic acid
CID 105424268
methyl 2-(6-bromo-1,3-benzodioxol-5-yl)propanoate
CID 105426519
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
methyl 3-(6-bromo-1,3-benzodioxol-5-yl)-2,3-dihydroxypropanoate
CID 171865363
[2-[(6-chloro-1,3-benzodioxol-5-yl)methyl]-3-methoxy-3-oxopropyl]-trimethylazanium
CID 23285599
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
methyl 2-[6-(fluoromethyl)-1,3-benzodioxol-5-yl]-2-hydroxyacetate
CID 117357005
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-amine;hydrochloride
CID 171215133
methyl 2-hydroxy-2-[6-(trifluoromethyl)-1,3-benzodioxol-5-yl]acetate
CID 117445672

Frequently Asked Questions

What is the IUPAC name of methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The IUPAC name of methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate (CID 22467204) is methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate.
What is the SMILES notation for methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The canonical SMILES for methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate is COC(=O)C(Br)c1cc2c(cc1Cl)OCO2.
What is the InChIKey of methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
The InChIKey is VDCNKTKUSQRHAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrClO4/c1-14-10(13)9(11)5-2-7-8(3-6(5)12)16-4-15-7/h2-3,9H,4H2,1H3.
What are the key properties of methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate?
methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate has a molecular weight of 307.53 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-bromo-2-(6-chloro-1,3-benzodioxol-5-yl)acetate is sourced from PubChem (CID 22467204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).