(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

C10H13Br3O — CID 22831477

IUPAC(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
SMILESCC1(CBr)[C@@H]2CC[C@@]1(CBr)C(=O)C2Br
InChIInChI=1S/C10H13Br3O/c1-9(4-11)6-2-3-10(9,5-12)8(14)7(6)13/h6-7H,2-5H2,1H3/t6-,7?,9?,10-/m1/s1
InChIKeyFYVXSJHUBPYLLD-KFQCJPFZSA-N
MW388.93 g/mol
LogP3.53
Rot. Bonds2

About (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one

(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one (PubChem CID 22831477) has the molecular formula C10H13Br3O and a molecular weight of 388.93 g/mol. Its IUPAC name is (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
PubChem CID22831477
Molecular FormulaC10H13Br3O
Molecular Weight388.93 g/mol
Exact Mass385.85
IUPAC Name(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
SMILESCC1(CBr)[C@@H]2CC[C@@]1(CBr)C(=O)C2Br
InChIInChI=1S/C10H13Br3O/c1-9(4-11)6-2-3-10(9,5-12)8(14)7(6)13/h6-7H,2-5H2,1H3/t6-,7?,9?,10-/m1/s1
InChIKeyFYVXSJHUBPYLLD-KFQCJPFZSA-N
XLogP3.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.93
LogP ≤ 53.53
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

3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 543376
(1R,3R,4S,7R)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 98135386
(1R,3S,4S,7S)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 50936536
(1S,3S,4S,7R)-3-bromo-7-(bromomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 98043197
[3-bromo-7-(fluoromethyl)-7-methyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170691244
(1S,3R,4R,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 124747408
(1R,3S,4S,7R)-3-bromo-7-(iodomethyl)-1,7-dimethylbicyclo[2.2.1]heptan-2-one
CID 129374783
[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
CID 7017192
azane;[(1S,3S,4S)-3-bromo-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 170844552
(1S,7S)-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 117059676
[(1R,3R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 45358760
[(1R,7R)-3-bromo-1,7-dimethyl-2-oxo-7-bicyclo[2.2.1]heptanyl]methanesulfonic acid
CID 155888025

Frequently Asked Questions

What is the IUPAC name of (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one (CID 22831477) is (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one is CC1(CBr)[C@@H]2CC[C@@]1(CBr)C(=O)C2Br.
What is the InChIKey of (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
The InChIKey is FYVXSJHUBPYLLD-KFQCJPFZSA-N. The full InChI is InChI=1S/C10H13Br3O/c1-9(4-11)6-2-3-10(9,5-12)8(14)7(6)13/h6-7H,2-5H2,1H3/t6-,7?,9?,10-/m1/s1.
What are the key properties of (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one?
(1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one has a molecular weight of 388.93 g/mol, XLogP of 3.53, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S)-3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 22831477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).