1-bromobicyclo[2.2.1]heptane-2-carboxylic acid

C8H11BrO2 — CID 155784715

IUPAC1-bromobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1(Br)C2
InChIInChI=1S/C8H11BrO2/c9-8-2-1-5(4-8)3-6(8)7(10)11/h5-6H,1-4H2,(H,10,11)
InChIKeyPKRJIOXRQMPXQL-UHFFFAOYSA-N
MW219.08 g/mol
LogP2.02
Rot. Bonds1

About 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid

1-bromobicyclo[2.2.1]heptane-2-carboxylic acid (PubChem CID 155784715) has the molecular formula C8H11BrO2 and a molecular weight of 219.08 g/mol. Its IUPAC name is 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid.

Molecular Properties

Compound Name1-bromobicyclo[2.2.1]heptane-2-carboxylic acid
PubChem CID155784715
Molecular FormulaC8H11BrO2
Molecular Weight219.08 g/mol
Exact Mass217.99
IUPAC Name1-bromobicyclo[2.2.1]heptane-2-carboxylic acid
SMILESO=C(O)C1CC2CCC1(Br)C2
InChIInChI=1S/C8H11BrO2/c9-8-2-1-5(4-8)3-6(8)7(10)11/h5-6H,1-4H2,(H,10,11)
InChIKeyPKRJIOXRQMPXQL-UHFFFAOYSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.08
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(1R,2S,4S)-1-methylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 98523902
1-ethenylbicyclo[2.2.1]heptane-2-carboxylic acid
CID 70545020
CID 155657955
CID 155657955
1-aminobicyclo[2.2.1]heptane-2-carboxamide
CID 140580840
3-aminotricyclo[4.3.1.13,8]undecane-4-carboxylic acid
CID 23009313
1-[(2-methylpropan-2-yl)oxycarbonyl]bicyclo[2.2.2]octane-2-carboxylic acid
CID 150227987
(1S)-2,2-dicyclopropylcyclopropane-1-carboxylic acid
CID 7333324
1-(1-ethenyl-2-bicyclo[2.2.1]heptanyl)-2,2,2-trifluoroethanone
CID 45081171
6-aminospiro[2.5]octane-2-carboxylic acid
CID 84653499
(1R)-2,2-difluorocycloheptane-1-carboxylic acid
CID 97297799
trans-(1S,2S)-2-cyclopropyl-2-methylcyclopropane-1-carboxylic acid
CID 915452
(1S)-2,2-bis(chloromethyl)cyclopropane-1-carboxylic acid
CID 139535592

Frequently Asked Questions

What is the IUPAC name of 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid?
The IUPAC name of 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid (CID 155784715) is 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid.
What is the SMILES notation for 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid?
The canonical SMILES for 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid is O=C(O)C1CC2CCC1(Br)C2.
What is the InChIKey of 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid?
The InChIKey is PKRJIOXRQMPXQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11BrO2/c9-8-2-1-5(4-8)3-6(8)7(10)11/h5-6H,1-4H2,(H,10,11).
What are the key properties of 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid?
1-bromobicyclo[2.2.1]heptane-2-carboxylic acid has a molecular weight of 219.08 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromobicyclo[2.2.1]heptane-2-carboxylic acid is sourced from PubChem (CID 155784715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).