dimethyl 3-bromocyclopentene-1,2-dicarboxylate

C9H11BrO4 — CID 14376549

IUPACdimethyl 3-bromocyclopentene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(Br)CC1
InChIInChI=1S/C9H11BrO4/c1-13-8(11)5-3-4-6(10)7(5)9(12)14-2/h6H,3-4H2,1-2H3
InChIKeyANKPIQRQTLQXLO-UHFFFAOYSA-N
MW263.09 g/mol
LogP1.19
Rot. Bonds2

About dimethyl 3-bromocyclopentene-1,2-dicarboxylate

dimethyl 3-bromocyclopentene-1,2-dicarboxylate (PubChem CID 14376549) has the molecular formula C9H11BrO4 and a molecular weight of 263.09 g/mol. Its IUPAC name is dimethyl 3-bromocyclopentene-1,2-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3-bromocyclopentene-1,2-dicarboxylate
PubChem CID14376549
Molecular FormulaC9H11BrO4
Molecular Weight263.09 g/mol
Exact Mass261.98
IUPAC Namedimethyl 3-bromocyclopentene-1,2-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)C(Br)CC1
InChIInChI=1S/C9H11BrO4/c1-13-8(11)5-3-4-6(10)7(5)9(12)14-2/h6H,3-4H2,1-2H3
InChIKeyANKPIQRQTLQXLO-UHFFFAOYSA-N
XLogP1.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.09
LogP ≤ 51.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 3-bromocyclopentene-1,2-dicarboxylate?
The IUPAC name of dimethyl 3-bromocyclopentene-1,2-dicarboxylate (CID 14376549) is dimethyl 3-bromocyclopentene-1,2-dicarboxylate.
What is the SMILES notation for dimethyl 3-bromocyclopentene-1,2-dicarboxylate?
The canonical SMILES for dimethyl 3-bromocyclopentene-1,2-dicarboxylate is COC(=O)C1=C(C(=O)OC)C(Br)CC1.
What is the InChIKey of dimethyl 3-bromocyclopentene-1,2-dicarboxylate?
The InChIKey is ANKPIQRQTLQXLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrO4/c1-13-8(11)5-3-4-6(10)7(5)9(12)14-2/h6H,3-4H2,1-2H3.
What are the key properties of dimethyl 3-bromocyclopentene-1,2-dicarboxylate?
dimethyl 3-bromocyclopentene-1,2-dicarboxylate has a molecular weight of 263.09 g/mol, XLogP of 1.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3-bromocyclopentene-1,2-dicarboxylate is sourced from PubChem (CID 14376549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).