disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate

C12H9BrNa2O6 — CID 139706167

IUPACdisodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESC[C@@H](Br)Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2.[Na+].[Na+]
InChIInChI=1S/C12H11BrO6.2Na/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17;;/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyMIGVJDATGOUPOY-QYCVXMPOSA-L
MW375.08 g/mol
LogP-7.01
Rot. Bonds4

About disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate

disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (PubChem CID 139706167) has the molecular formula C12H9BrNa2O6 and a molecular weight of 375.08 g/mol. Its IUPAC name is disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.

Molecular Properties

Compound Namedisodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
PubChem CID139706167
Molecular FormulaC12H9BrNa2O6
Molecular Weight375.08 g/mol
Exact Mass373.94
IUPAC Namedisodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
SMILESC[C@@H](Br)Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2.[Na+].[Na+]
InChIInChI=1S/C12H11BrO6.2Na/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17;;/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2/t6-;;/m1../s1
InChIKeyMIGVJDATGOUPOY-QYCVXMPOSA-L
XLogP-7.01
TPSA98.72 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.08
LogP ≤ 5-7.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

5-(2-hydroxypropyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 21192325
dimethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 70233030
diethyl 5-[(2S)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706166
5-[(2R)-2-hydroxypropyl]-1,3-benzodioxole-2,2-dicarboxylic acid
CID 139706179
disodium;5-[(2R)-2-[[(2R)-3-(3-chlorophenoxy)-2-hydroxypropyl]amino]propyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 15340705
diethyl 5-[(2R)-2-chloropropyl]-1,3-benzodioxole-2,2-dicarboxylate
CID 139706188
diethyl 5-(2,2-diaminoethyl)-1,3-benzodioxole-2,2-dicarboxylate
CID 163741424
2,2-difluoro-5-(2-methylpropyl)-1,3-benzodioxole
CID 22890491
(2R)-1-(2,2-difluoro-1,3-benzodioxol-5-yl)propan-2-amine
CID 133082521
CID 169149591
CID 169149591
CID 174064834
CID 174064834
3-(2-bromopropyl)benzoic acid
CID 174573518

Frequently Asked Questions

What is the IUPAC name of disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The IUPAC name of disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate (CID 139706167) is disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate.
What is the SMILES notation for disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The canonical SMILES for disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is C[C@@H](Br)Cc1ccc2c(c1)OC(C(=O)[O-])(C(=O)[O-])O2.[Na+].[Na+].
What is the InChIKey of disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
The InChIKey is MIGVJDATGOUPOY-QYCVXMPOSA-L. The full InChI is InChI=1S/C12H11BrO6.2Na/c1-6(13)4-7-2-3-8-9(5-7)19-12(18-8,10(14)15)11(16)17;;/h2-3,5-6H,4H2,1H3,(H,14,15)(H,16,17);;/q;2*+1/p-2/t6-;;/m1../s1.
What are the key properties of disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate?
disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate has a molecular weight of 375.08 g/mol, XLogP of -7.01, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for disodium;5-[(2R)-2-bromopropyl]-1,3-benzodioxole-2,2-dicarboxylate is sourced from PubChem (CID 139706167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).