(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

C10H15BrO — CID 23310004

IUPAC(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC(=O)[C@@]1(C)[C@H](Br)C2
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
InChIKeyHZHUVUVILWOHBY-BRDIYROLSA-N
MW231.13 g/mol
LogP2.78
Rot. Bonds

About (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one

(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (PubChem CID 23310004) has the molecular formula C10H15BrO and a molecular weight of 231.13 g/mol. Its IUPAC name is (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.

Molecular Properties

Compound Name(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
PubChem CID23310004
Molecular FormulaC10H15BrO
Molecular Weight231.13 g/mol
Exact Mass230.03
IUPAC Name(1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILESCC1(C)[C@H]2CC(=O)[C@@]1(C)[C@H](Br)C2
InChIInChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3/t6-,7-,10-/m1/s1
InChIKeyHZHUVUVILWOHBY-BRDIYROLSA-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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Frequently Asked Questions

What is the IUPAC name of (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The IUPAC name of (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one (CID 23310004) is (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one.
What is the SMILES notation for (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The canonical SMILES for (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is CC1(C)[C@H]2CC(=O)[C@@]1(C)[C@H](Br)C2.
What is the InChIKey of (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
The InChIKey is HZHUVUVILWOHBY-BRDIYROLSA-N. The full InChI is InChI=1S/C10H15BrO/c1-9(2)6-4-7(11)10(9,3)8(12)5-6/h6-7H,4-5H2,1-3H3/t6-,7-,10-/m1/s1.
What are the key properties of (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one?
(1S,4S,6R)-6-bromo-1,7,7-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 (1S,4S,6R)-6-bromo-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one is sourced from PubChem (CID 23310004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).