cyclopentane-1,1-dicarboxylic acid;dihydrobromide

C7H12Br2O4 — CID 90449229

IUPACcyclopentane-1,1-dicarboxylic acid;dihydrobromide
SMILESBr.Br.O=C(O)C1(C(=O)O)CCCC1
InChIInChI=1S/C7H10O4.2BrH/c8-5(9)7(6(10)11)3-1-2-4-7;;/h1-4H2,(H,8,9)(H,10,11);2*1H
InChIKeyWHABVWPYLIRASD-UHFFFAOYSA-N
MW319.98 g/mol
LogP1.87
Rot. Bonds2

About cyclopentane-1,1-dicarboxylic acid;dihydrobromide

cyclopentane-1,1-dicarboxylic acid;dihydrobromide (PubChem CID 90449229) has the molecular formula C7H12Br2O4 and a molecular weight of 319.98 g/mol. Its IUPAC name is cyclopentane-1,1-dicarboxylic acid;dihydrobromide.

Molecular Properties

Compound Namecyclopentane-1,1-dicarboxylic acid;dihydrobromide
PubChem CID90449229
Molecular FormulaC7H12Br2O4
Molecular Weight319.98 g/mol
Exact Mass317.91
IUPAC Namecyclopentane-1,1-dicarboxylic acid;dihydrobromide
SMILESBr.Br.O=C(O)C1(C(=O)O)CCCC1
InChIInChI=1S/C7H10O4.2BrH/c8-5(9)7(6(10)11)3-1-2-4-7;;/h1-4H2,(H,8,9)(H,10,11);2*1H
InChIKeyWHABVWPYLIRASD-UHFFFAOYSA-N
XLogP1.87
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.98
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'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 cyclopentane-1,1-dicarboxylic acid;dihydrobromide?
The IUPAC name of cyclopentane-1,1-dicarboxylic acid;dihydrobromide (CID 90449229) is cyclopentane-1,1-dicarboxylic acid;dihydrobromide.
What is the SMILES notation for cyclopentane-1,1-dicarboxylic acid;dihydrobromide?
The canonical SMILES for cyclopentane-1,1-dicarboxylic acid;dihydrobromide is Br.Br.O=C(O)C1(C(=O)O)CCCC1.
What is the InChIKey of cyclopentane-1,1-dicarboxylic acid;dihydrobromide?
The InChIKey is WHABVWPYLIRASD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4.2BrH/c8-5(9)7(6(10)11)3-1-2-4-7;;/h1-4H2,(H,8,9)(H,10,11);2*1H.
What are the key properties of cyclopentane-1,1-dicarboxylic acid;dihydrobromide?
cyclopentane-1,1-dicarboxylic acid;dihydrobromide has a molecular weight of 319.98 g/mol, XLogP of 1.87, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentane-1,1-dicarboxylic acid;dihydrobromide is sourced from PubChem (CID 90449229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).