(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid

C11H9BrCl2O4 — CID 11279723

IUPAC(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@](CBr)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C11H9BrCl2O4/c12-5-11(17-4-9(18-11)10(15)16)7-2-1-6(13)3-8(7)14/h1-3,9H,4-5H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyKPIZWXNSJSIGEY-KOLCDFICSA-N
MW356.00 g/mol
LogP3.04
Rot. Bonds3

About (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid

(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid (PubChem CID 11279723) has the molecular formula C11H9BrCl2O4 and a molecular weight of 356.00 g/mol. Its IUPAC name is (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid.

Molecular Properties

Compound Name(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
PubChem CID11279723
Molecular FormulaC11H9BrCl2O4
Molecular Weight356.00 g/mol
Exact Mass353.91
IUPAC Name(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid
SMILESO=C(O)[C@H]1CO[C@](CBr)(c2ccc(Cl)cc2Cl)O1
InChIInChI=1S/C11H9BrCl2O4/c12-5-11(17-4-9(18-11)10(15)16)7-2-1-6(13)3-8(7)14/h1-3,9H,4-5H2,(H,15,16)/t9-,11+/m1/s1
InChIKeyKPIZWXNSJSIGEY-KOLCDFICSA-N
XLogP3.04
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.00
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl propanoate
CID 142667392
1-[4-[4-[[(2S,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]ethanone
CID 14990305
[2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolan-4-yl]methyl 4-methylbenzenesulfonate
CID 14053435
[2-(2,4-dichlorophenyl)-4-methyl-1,3-dioxolan-2-yl]methanamine
CID 142628137
[(2R,3S)-3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
CID 30939533
[3-(bromomethyl)-3-(2,4-dichlorophenyl)oxiran-2-yl]-(2,4-dichlorophenyl)methanone
CID 3892077
1-[[2-(2,4-dichlorophenyl)-4-prop-1-en-2-yl-1,3-dioxolan-2-yl]methyl]-1,2,4-triazole
CID 123238324
2-(chloromethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane;ethane
CID 143933612
[2-(2,4-dichlorophenyl)-2-(imidazol-1-ylmethyl)-1,3-dioxolan-4-yl]methanol;oxalic acid
CID 123132413
[(2R,4S)-2-(2,4-dichlorophenyl)-2-(1,2-dihydroimidazol-3-ylmethyl)-1,3-dioxolan-4-yl]methanol
CID 99737329
[(2S,4S)-2-(bromomethyl)-2-(2-chloro-4-methoxyphenyl)-1,3-dioxolan-4-yl]methyl methanesulfonate
CID 88719732
[2-(2,4-dichlorophenyl)-2-methyl-1,3-dioxolan-4-yl]methanol
CID 14872520

Frequently Asked Questions

What is the IUPAC name of (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid?
The IUPAC name of (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid (CID 11279723) is (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid.
What is the SMILES notation for (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid?
The canonical SMILES for (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid is O=C(O)[C@H]1CO[C@](CBr)(c2ccc(Cl)cc2Cl)O1.
What is the InChIKey of (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid?
The InChIKey is KPIZWXNSJSIGEY-KOLCDFICSA-N. The full InChI is InChI=1S/C11H9BrCl2O4/c12-5-11(17-4-9(18-11)10(15)16)7-2-1-6(13)3-8(7)14/h1-3,9H,4-5H2,(H,15,16)/t9-,11+/m1/s1.
What are the key properties of (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid?
(2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid has a molecular weight of 356.00 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-2-(bromomethyl)-2-(2,4-dichlorophenyl)-1,3-dioxolane-4-carboxylic acid is sourced from PubChem (CID 11279723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).