3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

C13H13BrO3 — CID 167714190

IUPAC3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(COc3cccc(Br)c3)(C1)C2
InChIInChI=1S/C13H13BrO3/c14-9-2-1-3-10(4-9)17-8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyFNMNQAMNORPHAX-UHFFFAOYSA-N
MW297.15 g/mol
LogP3.08
Rot. Bonds4

About 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid

3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (PubChem CID 167714190) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.

Molecular Properties

Compound Name3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
PubChem CID167714190
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid
SMILESO=C(O)C12CC(COc3cccc(Br)c3)(C1)C2
InChIInChI=1S/C13H13BrO3/c14-9-2-1-3-10(4-9)17-8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16)
InChIKeyFNMNQAMNORPHAX-UHFFFAOYSA-N
XLogP3.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 115450040
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2-[1-[[2-(3-bromophenoxy)acetyl]amino]cyclobutyl]acetic acid
CID 79848711
sodium 2-(3-bromophenoxy)acetate
CID 19205570
1-[(3-bromophenoxy)methyl]cyclohexan-1-amine
CID 84715280
1-bromo-3-[[1-(bromomethyl)cyclobutyl]methoxy]benzene
CID 65007470
1-[2-(3-bromophenoxy)ethyl]-3-methylcyclopentane-1-carboxylic acid
CID 65402118
1-(3-bromophenoxy)-3-chloropropan-2-one
CID 39363612
(3-bromophenyl) 1-methylcyclopropane-1-carboxylate
CID 67255630
2-(3-bromophenoxy)-N-methoxyacetamide
CID 60700558
3-(3-bromophenoxy)propylcarbamic acid
CID 69086482
1-[(3-bromophenoxy)methyl]-2-methylcyclopropan-1-amine
CID 84708804

Frequently Asked Questions

What is the IUPAC name of 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The IUPAC name of 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid (CID 167714190) is 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid.
What is the SMILES notation for 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The canonical SMILES for 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is O=C(O)C12CC(COc3cccc(Br)c3)(C1)C2.
What is the InChIKey of 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
The InChIKey is FNMNQAMNORPHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-9-2-1-3-10(4-9)17-8-12-5-13(6-12,7-12)11(15)16/h1-4H,5-8H2,(H,15,16).
What are the key properties of 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid?
3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid has a molecular weight of 297.15 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-bromophenoxy)methyl]bicyclo[1.1.1]pentane-1-carboxylic acid is sourced from PubChem (CID 167714190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).