4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid

C15H17BrO2 — CID 59610207

IUPAC4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C15H17BrO2/c16-12-3-1-2-11(10-12)14-4-7-15(8-5-14,9-6-14)13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyAJXRQIKWRRNWGM-UHFFFAOYSA-N
MW309.20 g/mol
LogP4.13
Rot. Bonds2

About 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid

4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid (PubChem CID 59610207) has the molecular formula C15H17BrO2 and a molecular weight of 309.20 g/mol. Its IUPAC name is 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid.

Molecular Properties

Compound Name4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
PubChem CID59610207
Molecular FormulaC15H17BrO2
Molecular Weight309.20 g/mol
Exact Mass308.04
IUPAC Name4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid
SMILESO=C(O)C12CCC(c3cccc(Br)c3)(CC1)CC2
InChIInChI=1S/C15H17BrO2/c16-12-3-1-2-11(10-12)14-4-7-15(8-5-14,9-6-14)13(17)18/h1-3,10H,4-9H2,(H,17,18)
InChIKeyAJXRQIKWRRNWGM-UHFFFAOYSA-N
XLogP4.13
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.20
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

1-(3-bromophenyl)cyclobutane-1-carboxylic acid
CID 16769973
4-(3-bromophenyl)-1-azabicyclo[2.2.2]octane
CID 115049492
4-[(3-bromoanilino)methyl]bicyclo[2.2.2]octane-1-carboxylic acid
CID 154682953
1-(3-bromophenyl)-2-methylcyclopropane-1-carboxylic acid
CID 83488510
1-(3-bromophenyl)-3-hydroxycyclopentane-1-carboxylic acid
CID 115052218
2-[1-(3-bromophenyl)cyclopentyl]acetic acid
CID 68971554
ethyl 1-(3-bromophenyl)cyclopropane-1-carboxylate
CID 66765078
1-(3-bromophenyl)cyclopropan-1-amine
CID 11127564
1-(4-bromophenyl)-4-phenylbicyclo[2.2.2]octane
CID 134223965
methyl 1-(3-bromophenyl)cyclobutane-1-carboxylate
CID 75487937
4-(3-bromophenyl)piperidine-4-carboxamide
CID 82307410
1-(3-bromophenyl)sulfanylcyclopropane-1-carboxylic acid
CID 66144703

Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The IUPAC name of 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid (CID 59610207) is 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid.
What is the SMILES notation for 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The canonical SMILES for 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid is O=C(O)C12CCC(c3cccc(Br)c3)(CC1)CC2.
What is the InChIKey of 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?
The InChIKey is AJXRQIKWRRNWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrO2/c16-12-3-1-2-11(10-12)14-4-7-15(8-5-14,9-6-14)13(17)18/h1-3,10H,4-9H2,(H,17,18).
What are the key properties of 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid?
4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid has a molecular weight of 309.20 g/mol, XLogP of 4.13, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)bicyclo[2.2.2]octane-1-carboxylic acid is sourced from PubChem (CID 59610207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).