dimethyl 2-(4-bromophenyl)butanedioate

C12H13BrO4 — CID 13411084

IUPACdimethyl 2-(4-bromophenyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyZLHNNMQIYVSBBL-UHFFFAOYSA-N
MW301.14 g/mol
LogP2.27
Rot. Bonds4

About dimethyl 2-(4-bromophenyl)butanedioate

dimethyl 2-(4-bromophenyl)butanedioate (PubChem CID 13411084) has the molecular formula C12H13BrO4 and a molecular weight of 301.14 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)butanedioate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)butanedioate
PubChem CID13411084
Molecular FormulaC12H13BrO4
Molecular Weight301.14 g/mol
Exact Mass300.00
IUPAC Namedimethyl 2-(4-bromophenyl)butanedioate
SMILESCOC(=O)CC(C(=O)OC)c1ccc(Br)cc1
InChIInChI=1S/C12H13BrO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyZLHNNMQIYVSBBL-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.14
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)butanedioate?
The IUPAC name of dimethyl 2-(4-bromophenyl)butanedioate (CID 13411084) is dimethyl 2-(4-bromophenyl)butanedioate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)butanedioate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)butanedioate is COC(=O)CC(C(=O)OC)c1ccc(Br)cc1.
What is the InChIKey of dimethyl 2-(4-bromophenyl)butanedioate?
The InChIKey is ZLHNNMQIYVSBBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrO4/c1-16-11(14)7-10(12(15)17-2)8-3-5-9(13)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of dimethyl 2-(4-bromophenyl)butanedioate?
dimethyl 2-(4-bromophenyl)butanedioate has a molecular weight of 301.14 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)butanedioate is sourced from PubChem (CID 13411084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).