1-(3-bromopropyl)cyclobutane-1-carboxylic acid

C8H13BrO2 — CID 18406028

IUPAC1-(3-bromopropyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCBr)CCC1
InChIInChI=1S/C8H13BrO2/c9-6-2-5-8(7(10)11)3-1-4-8/h1-6H2,(H,10,11)
InChIKeyWMQFERIRJUHUSC-UHFFFAOYSA-N
MW221.09 g/mol
LogP2.42
Rot. Bonds4

About 1-(3-bromopropyl)cyclobutane-1-carboxylic acid

1-(3-bromopropyl)cyclobutane-1-carboxylic acid (PubChem CID 18406028) has the molecular formula C8H13BrO2 and a molecular weight of 221.09 g/mol. Its IUPAC name is 1-(3-bromopropyl)cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromopropyl)cyclobutane-1-carboxylic acid
PubChem CID18406028
Molecular FormulaC8H13BrO2
Molecular Weight221.09 g/mol
Exact Mass220.01
IUPAC Name1-(3-bromopropyl)cyclobutane-1-carboxylic acid
SMILESO=C(O)C1(CCCBr)CCC1
InChIInChI=1S/C8H13BrO2/c9-6-2-5-8(7(10)11)3-1-4-8/h1-6H2,(H,10,11)
InChIKeyWMQFERIRJUHUSC-UHFFFAOYSA-N
XLogP2.42
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.09
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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 1-(3-bromopropyl)cyclobutane-1-carboxylic acid?
The IUPAC name of 1-(3-bromopropyl)cyclobutane-1-carboxylic acid (CID 18406028) is 1-(3-bromopropyl)cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-(3-bromopropyl)cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-(3-bromopropyl)cyclobutane-1-carboxylic acid is O=C(O)C1(CCCBr)CCC1.
What is the InChIKey of 1-(3-bromopropyl)cyclobutane-1-carboxylic acid?
The InChIKey is WMQFERIRJUHUSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13BrO2/c9-6-2-5-8(7(10)11)3-1-4-8/h1-6H2,(H,10,11).
What are the key properties of 1-(3-bromopropyl)cyclobutane-1-carboxylic acid?
1-(3-bromopropyl)cyclobutane-1-carboxylic acid has a molecular weight of 221.09 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromopropyl)cyclobutane-1-carboxylic acid is sourced from PubChem (CID 18406028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).