(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde

C10H12Br2O2 — CID 129377216

IUPAC(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@]1(C=O)[C@H]2Br
InChIInChI=1S/C10H12Br2O2/c1-8(2)7(14)10(12)4-3-9(8,5-13)6(10)11/h5-6H,3-4H2,1-2H3/t6-,9+,10+/m1/s1
InChIKeyBHBBKYJAFTZJJA-UASFKTIASA-N
MW324.01 g/mol
LogP2.47
Rot. Bonds1

About (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde

(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde (PubChem CID 129377216) has the molecular formula C10H12Br2O2 and a molecular weight of 324.01 g/mol. Its IUPAC name is (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde.

Molecular Properties

Compound Name(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
PubChem CID129377216
Molecular FormulaC10H12Br2O2
Molecular Weight324.01 g/mol
Exact Mass321.92
IUPAC Name(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
SMILESCC1(C)C(=O)[C@]2(Br)CC[C@]1(C=O)[C@H]2Br
InChIInChI=1S/C10H12Br2O2/c1-8(2)7(14)10(12)4-3-9(8,5-13)6(10)11/h5-6H,3-4H2,1-2H3/t6-,9+,10+/m1/s1
InChIKeyBHBBKYJAFTZJJA-UASFKTIASA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.01
LogP ≤ 52.47
H-Bond Donors ≤ 50
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

(1R,4S,7S)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde
CID 98469687
(1R,4R,7S)-1,7-dibromo-4-[(E)-2-[(1R,4S,7R)-4,7-dibromo-2,2-dimethyl-3-oxo-1-bicyclo[2.2.1]heptanyl]ethenyl]-3,3-dimethylbicyclo[2.2.1]heptan-2-one
CID 98135521
6-bromo-4-formyl-5,5-dimethylbicyclo[2.1.1]hexane-1-carboxylic acid
CID 102547723
(1R,4S,6R,9S)-1,4,6,9-tetrabromotetracyclo[7.2.1.04,11.06,10]dodecane-5,12-dione
CID 14968549
(1R,3R,4S)-3,4-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 98143122
2,3-dibromo-2,6,6-trimethylcyclohexane-1-carbaldehyde
CID 10924994
2,7,9,14-tetrabromo-3,3,6,6,10,10,13,13-octamethylcyclotetradecane-1,8-dione
CID 102211526
[(4S,5R)-1-formyl-4,6,6-trimethyl-5-bicyclo[2.1.1]hexanyl]methylthallium
CID 58520954
(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 825790
(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 101256815
2,2-dimethylspiro[2.4]heptan-1-one
CID 130031044

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde?
The IUPAC name of (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde (CID 129377216) is (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde.
What is the SMILES notation for (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde?
The canonical SMILES for (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde is CC1(C)C(=O)[C@]2(Br)CC[C@]1(C=O)[C@H]2Br.
What is the InChIKey of (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde?
The InChIKey is BHBBKYJAFTZJJA-UASFKTIASA-N. The full InChI is InChI=1S/C10H12Br2O2/c1-8(2)7(14)10(12)4-3-9(8,5-13)6(10)11/h5-6H,3-4H2,1-2H3/t6-,9+,10+/m1/s1.
What are the key properties of (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde?
(1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde has a molecular weight of 324.01 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R)-4,7-dibromo-2,2-dimethyl-3-oxobicyclo[2.2.1]heptane-1-carbaldehyde is sourced from PubChem (CID 129377216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).