3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

C13H14BrNO2 — CID 117194191

IUPAC3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(N2)C1c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c14-8-3-1-7(2-4-8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeyUHRYURXBFUVPMX-UHFFFAOYSA-N
MW296.16 g/mol
LogP2.37
Rot. Bonds2

About 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid

3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 117194191) has the molecular formula C13H14BrNO2 and a molecular weight of 296.16 g/mol. Its IUPAC name is 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID117194191
Molecular FormulaC13H14BrNO2
Molecular Weight296.16 g/mol
Exact Mass295.02
IUPAC Name3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1C2CCC(N2)C1c1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO2/c14-8-3-1-7(2-4-8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17)
InChIKeyUHRYURXBFUVPMX-UHFFFAOYSA-N
XLogP2.37
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.16
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(1R,5S)-7-(4-bromophenyl)-3,6-diazabicyclo[3.1.1]heptan-3-yl]ethanone
CID 71759460
3-(2-chlorophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid
CID 117194104
3-(4-bromophenyl)-5-oxopyrrolidine-2-carboxylic acid
CID 83665906
trans-(1R,2R)-2-(4-bromophenyl)cyclohexane-1-carboxylic acid
CID 71385887
(2S,3S)-3-(4-bromophenyl)-1-prop-2-enoylazetidine-2-carboxylic acid
CID 166000551
5-(4-bromophenyl)-1,1-dioxo-1,4-thiazinane-3-carboxylic acid
CID 65171322
4-(4-bromophenyl)pyrrolidine-3-carboxylic acid;hydrochloride
CID 53398064
5-(4-bromophenyl)pyrrolidine-3-carboxylic acid
CID 82625541
(2R)-2-(4-bromophenyl)-4,4-difluorocyclohexane-1-carboxylic acid
CID 172618502
1-[(1S,2S,3R)-2-(4-bromophenyl)-3-(4-fluorobenzoyl)cyclopropyl]ethanone
CID 71733619
3-[4-(4-bromophenyl)-2-oxoimidazolidin-1-yl]-2-methylpropanoic acid
CID 116979713
(2R,3R)-2-(4-bromophenyl)oxane-3-carboxylic acid
CID 67311252

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid (CID 117194191) is 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1C2CCC(N2)C1c1ccc(Br)cc1.
What is the InChIKey of 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is UHRYURXBFUVPMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO2/c14-8-3-1-7(2-4-8)11-9-5-6-10(15-9)12(11)13(16)17/h1-4,9-12,15H,5-6H2,(H,16,17).
What are the key properties of 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid?
3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 296.16 g/mol, XLogP of 2.37, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-7-azabicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 117194191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).