dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate

C13H13BrO4 — CID 16723289

IUPACdimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyICZOXIBSGPZRBS-UHFFFAOYSA-N
MW313.15 g/mol
LogP2.27
Rot. Bonds3

About dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate

dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate (PubChem CID 16723289) has the molecular formula C13H13BrO4 and a molecular weight of 313.15 g/mol. Its IUPAC name is dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate
PubChem CID16723289
Molecular FormulaC13H13BrO4
Molecular Weight313.15 g/mol
Exact Mass312.00
IUPAC Namedimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3
InChIKeyICZOXIBSGPZRBS-UHFFFAOYSA-N
XLogP2.27
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.15
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate?
The IUPAC name of dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate (CID 16723289) is dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate.
What is the SMILES notation for dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate?
The canonical SMILES for dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate is COC(=O)C1(C(=O)OC)CC1c1ccc(Br)cc1.
What is the InChIKey of dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate?
The InChIKey is ICZOXIBSGPZRBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO4/c1-17-11(15)13(12(16)18-2)7-10(13)8-3-5-9(14)6-4-8/h3-6,10H,7H2,1-2H3.
What are the key properties of dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate?
dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate has a molecular weight of 313.15 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(4-bromophenyl)cyclopropane-1,1-dicarboxylate is sourced from PubChem (CID 16723289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).