(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H14Br2O — CID 825790

IUPAC(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2(Br)Br
InChIInChI=1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyOFAQZCPBQBALHS-RCOVLWMOSA-N
MW310.03 g/mol
LogP3.50
Rot. Bonds

About (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 825790) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID825790
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2(Br)Br
InChIInChI=1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1
InChIKeyOFAQZCPBQBALHS-RCOVLWMOSA-N
XLogP3.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(1R,3S,4R)-3-bromo-3-(bromomethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 23309185
4,7,7-trimethyl-3-oxobicyclo[2.2.1]heptane-2,2-dicarboxylic acid
CID 66610288
(1S,5R)-3,3-dibromo-1,8,8-trimethylbicyclo[3.2.1]octane-2,4-dione
CID 7054424
1,3,3,7,7-pentamethyl-2-sulfinylbicyclo[2.2.1]heptane
CID 12859502
1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 135004145
(1R,3S,4S)-1,7,7-trimethyl-2',2'-diphenylspiro[bicyclo[2.2.1]heptane-3,3'-thiirane]-2-one
CID 101383864
(1S,3S,4R,7S)-3-bromo-7-(bromomethyl)-1,7-dimethyl-3-nitrobicyclo[2.2.1]heptan-2-one
CID 124893986
(1S,3R,4S)-3-[(2R)-2-bromo-3-phenylpropyl]-3-[(1R,2S,4R)-2-[(2R)-2-bromo-3-phenylpropyl]-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 99649047
(1S)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 22831387
(1R,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 59390081
(1R,3S,4R)-3-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(1S,3S,4S)-1,7,7-trimethyl-3-(3-phenylpropyl)-3-[(1S,2R,4R)-4,7,7-trimethyl-3-oxo-2-(3-phenylpropyl)-2-bicyclo[2.2.1]heptanyl]bicyclo[2.2.1]heptan-2-one
CID 124527996

Frequently Asked Questions

What is the IUPAC name of (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 825790) is (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@@H]2CC[C@@]1(C)C(=O)C2(Br)Br.
What is the InChIKey of (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is OFAQZCPBQBALHS-RCOVLWMOSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-8(2)6-4-5-9(8,3)7(13)10(6,11)12/h6H,4-5H2,1-3H3/t6-,9-/m0/s1.
What are the key properties of (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 310.03 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S)-3,3-dibromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 825790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).