(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

C10H14Br2O — CID 117059676

IUPAC(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CBr)C2CC[C@@]1(CBr)C(=O)C2
InChIInChI=1S/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3/t7?,9-,10+/m0/s1
InChIKeyVWJROIUSFOLGSX-VYDKEIKOSA-N
MW310.03 g/mol
LogP3.15
Rot. Bonds2

About (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one (PubChem CID 117059676) has the molecular formula C10H14Br2O and a molecular weight of 310.03 g/mol. Its IUPAC name is (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
PubChem CID117059676
Molecular FormulaC10H14Br2O
Molecular Weight310.03 g/mol
Exact Mass307.94
IUPAC Name(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
SMILESC[C@]1(CBr)C2CC[C@@]1(CBr)C(=O)C2
InChIInChI=1S/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3/t7?,9-,10+/m0/s1
InChIKeyVWJROIUSFOLGSX-VYDKEIKOSA-N
XLogP3.15
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.03
LogP ≤ 53.15
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

(1S,4S,7S)-7-(fluoromethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129418603
1-[3-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)propyl]-7,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 122603320
3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 543376
(1R)-7,7-dimethyl-1-(2-methylpropyl)bicyclo[2.2.1]heptan-2-one
CID 121356054
(1R,3R,4S,7R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 98135386
(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 22831477
7,7-dimethyl-1-(sulfenatomethyl)bicyclo[2.2.1]heptan-2-one
CID 58100465
2-[(1S,4S,7R)-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]acetonitrile
CID 6993220
CID 102055976
CID 102055976
2-(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)acetamide
CID 174448310
(7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl)methanesulfonic acid;oxalic acid
CID 87418219
7,7-dimethyl-1-(propoxymethyl)bicyclo[2.2.1]heptan-2-one
CID 174396903

Frequently Asked Questions

What is the IUPAC name of (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one (CID 117059676) is (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one is C[C@]1(CBr)C2CC[C@@]1(CBr)C(=O)C2.
What is the InChIKey of (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The InChIKey is VWJROIUSFOLGSX-VYDKEIKOSA-N. The full InChI is InChI=1S/C10H14Br2O/c1-9(5-11)7-2-3-10(9,6-12)8(13)4-7/h7H,2-6H2,1H3/t7?,9-,10+/m0/s1.
What are the key properties of (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one has a molecular weight of 310.03 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 117059676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).