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

C10H15BrO — CID 101256815

IUPAC(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@H]1[C@H]2Br
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-5-10(3,7(6)11)8(9)12/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeyAXTFFXAZCOEFNF-PJKMHFRUSA-N
MW231.13 g/mol
LogP2.78
Rot. Bonds

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

(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 101256815) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID101256815
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)C(=O)[C@@]2(C)CC[C@H]1[C@H]2Br
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-5-10(3,7(6)11)8(9)12/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
InChIKeyAXTFFXAZCOEFNF-PJKMHFRUSA-N
XLogP2.78
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.13
LogP ≤ 52.78
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-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 3006542
(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,4S)-3-chloro-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 76963025
(1R,3S)-3-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
CID 131181862
(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
(1S,4S)-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one
CID 6560191
1,5-dimethyltricyclo[3.3.1.02,7]nonan-8-one
CID 130037243
3-bromo-1,7-bis(bromomethyl)-7-methylbicyclo[2.2.1]heptan-2-one
CID 543376
(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

Frequently Asked Questions

What is the IUPAC name of (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one (CID 101256815) is (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)C(=O)[C@@]2(C)CC[C@H]1[C@H]2Br.
What is the InChIKey of (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is AXTFFXAZCOEFNF-PJKMHFRUSA-N. The full InChI is InChI=1S/C10H15BrO/c1-9(2)6-4-5-10(3,7(6)11)8(9)12/h6-7H,4-5H2,1-3H3/t6-,7+,10-/m0/s1.
What are the key properties of (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one?
(1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one has a molecular weight of 231.13 g/mol, XLogP of 2.78, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,7R)-7-bromo-1,3,3-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 101256815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).