6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

C10H13BrO3 — CID 102547723

IUPAC6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)C2(C=O)CCC1(C(=O)O)C2Br
InChIInChI=1S/C10H13BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyFRNJPALZSHXLCO-UHFFFAOYSA-N
MW261.11 g/mol
LogP1.84
Rot. Bonds2

About 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid

6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (PubChem CID 102547723) has the molecular formula C10H13BrO3 and a molecular weight of 261.11 g/mol. Its IUPAC name is 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.

Molecular Properties

Compound Name6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
PubChem CID102547723
Molecular FormulaC10H13BrO3
Molecular Weight261.11 g/mol
Exact Mass260.00
IUPAC Name6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
SMILESCC1(C)C2(C=O)CCC1(C(=O)O)C2Br
InChIInChI=1S/C10H13BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h5-6H,3-4H2,1-2H3,(H,13,14)
InChIKeyFRNJPALZSHXLCO-UHFFFAOYSA-N
XLogP1.84
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.11
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(1S,4S,6S)-6-bromo-4-(hydroxymethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 129412769
(1S,2S,4R)-2-bromo-4-(bromomethyl)-7,7-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carboxylic acid
CID 98135264
(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 129377216
trans-(1R,2R)-2-bromo-1-methylcyclopropane-1-carboxylic acid
CID 6355513
(1S,4S,6R)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146082
(1S,4R,6S)-6-bromo-N,4,5,5-tetramethylbicyclo[2.1.1]hexane-1-carboxamide
CID 27290358
(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-N-propan-2-ylbicyclo[2.1.1]hexane-1-carboxamide
CID 98146084
(1S,4S)-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 98469716
(1S,4R,6S)-6-bromo-4-(dibromomethyl)-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 98043685
6-bromo-N-(3,4-dimethylphenyl)-4,5,5-trimethylbicyclo[2.1.1]hexane-1-carboxamide
CID 4728170
[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
CID 58520954
[(1R,4S,6R)-6-bromo-4-(dibromomethyl)-5,5-dimethyl-1-bicyclo[2.1.1]hexanyl]-piperidin-1-ylmethanone
CID 98422807

Frequently Asked Questions

What is the IUPAC name of 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The IUPAC name of 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid (CID 102547723) is 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid.
What is the SMILES notation for 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The canonical SMILES for 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is CC1(C)C2(C=O)CCC1(C(=O)O)C2Br.
What is the InChIKey of 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
The InChIKey is FRNJPALZSHXLCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrO3/c1-8(2)9(5-12)3-4-10(8,6(9)11)7(13)14/h5-6H,3-4H2,1-2H3,(H,13,14).
What are the key properties of 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid?
6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid has a molecular weight of 261.11 g/mol, XLogP of 1.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid is sourced from PubChem (CID 102547723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).