diethyl 2-bromopropanedioate;toluene

C14H19BrO4 — CID 174851876

IUPACdiethyl 2-bromopropanedioate;toluene
SMILESCCOC(=O)C(Br)C(=O)OCC.Cc1ccccc1
InChIInChI=1S/C7H11BrO4.C7H8/c1-3-11-6(9)5(8)7(10)12-4-2;1-7-5-3-2-4-6-7/h5H,3-4H2,1-2H3;2-6H,1H3
InChIKeyUWXBUOOEGLMLRA-UHFFFAOYSA-N
MW331.21 g/mol
LogP2.87
Rot. Bonds4

About diethyl 2-bromopropanedioate;toluene

diethyl 2-bromopropanedioate;toluene (PubChem CID 174851876) has the molecular formula C14H19BrO4 and a molecular weight of 331.21 g/mol. Its IUPAC name is diethyl 2-bromopropanedioate;toluene.

Molecular Properties

Compound Namediethyl 2-bromopropanedioate;toluene
PubChem CID174851876
Molecular FormulaC14H19BrO4
Molecular Weight331.21 g/mol
Exact Mass330.05
IUPAC Namediethyl 2-bromopropanedioate;toluene
SMILESCCOC(=O)C(Br)C(=O)OCC.Cc1ccccc1
InChIInChI=1S/C7H11BrO4.C7H8/c1-3-11-6(9)5(8)7(10)12-4-2;1-7-5-3-2-4-6-7/h5H,3-4H2,1-2H3;2-6H,1H3
InChIKeyUWXBUOOEGLMLRA-UHFFFAOYSA-N
XLogP2.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromopropanedioate;toluene?
The IUPAC name of diethyl 2-bromopropanedioate;toluene (CID 174851876) is diethyl 2-bromopropanedioate;toluene.
What is the SMILES notation for diethyl 2-bromopropanedioate;toluene?
The canonical SMILES for diethyl 2-bromopropanedioate;toluene is CCOC(=O)C(Br)C(=O)OCC.Cc1ccccc1.
What is the InChIKey of diethyl 2-bromopropanedioate;toluene?
The InChIKey is UWXBUOOEGLMLRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11BrO4.C7H8/c1-3-11-6(9)5(8)7(10)12-4-2;1-7-5-3-2-4-6-7/h5H,3-4H2,1-2H3;2-6H,1H3.
What are the key properties of diethyl 2-bromopropanedioate;toluene?
diethyl 2-bromopropanedioate;toluene has a molecular weight of 331.21 g/mol, XLogP of 2.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromopropanedioate;toluene is sourced from PubChem (CID 174851876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).