2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid

C9H13BrO4 — CID 174970169

IUPAC2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1CCCBr
InChIInChI=1S/C9H13BrO4/c10-5-1-2-6-3-4-9(6,7(11)12)8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyMOBYIKVPRATNHM-UHFFFAOYSA-N
MW265.10 g/mol
LogP1.73
Rot. Bonds5

About 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid

2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid (PubChem CID 174970169) has the molecular formula C9H13BrO4 and a molecular weight of 265.10 g/mol. Its IUPAC name is 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid.

Molecular Properties

Compound Name2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid
PubChem CID174970169
Molecular FormulaC9H13BrO4
Molecular Weight265.10 g/mol
Exact Mass264.00
IUPAC Name2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid
SMILESO=C(O)C1(C(=O)O)CCC1CCCBr
InChIInChI=1S/C9H13BrO4/c10-5-1-2-6-3-4-9(6,7(11)12)8(13)14/h6H,1-5H2,(H,11,12)(H,13,14)
InChIKeyMOBYIKVPRATNHM-UHFFFAOYSA-N
XLogP1.73
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.10
LogP ≤ 51.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid?
The IUPAC name of 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid (CID 174970169) is 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid.
What is the SMILES notation for 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid?
The canonical SMILES for 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid is O=C(O)C1(C(=O)O)CCC1CCCBr.
What is the InChIKey of 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid?
The InChIKey is MOBYIKVPRATNHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrO4/c10-5-1-2-6-3-4-9(6,7(11)12)8(13)14/h6H,1-5H2,(H,11,12)(H,13,14).
What are the key properties of 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid?
2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid has a molecular weight of 265.10 g/mol, XLogP of 1.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromopropyl)cyclobutane-1,1-dicarboxylic acid is sourced from PubChem (CID 174970169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).