(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one

C10H13BrO — CID 11990875

IUPAC(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
SMILESCC1=C[C@H]2C(Br)C(=O)[C@@]2(C)CC1
InChIInChI=1S/C10H13BrO/c1-6-3-4-10(2)7(5-6)8(11)9(10)12/h5,7-8H,3-4H2,1-2H3/t7-,8?,10-/m0/s1
InChIKeyPADNOWVVTUQZGL-OFQRNFBNSA-N
MW229.12 g/mol
LogP2.70
Rot. Bonds

About (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one

(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one (PubChem CID 11990875) has the molecular formula C10H13BrO and a molecular weight of 229.12 g/mol. Its IUPAC name is (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one.

Molecular Properties

Compound Name(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
PubChem CID11990875
Molecular FormulaC10H13BrO
Molecular Weight229.12 g/mol
Exact Mass228.01
IUPAC Name(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one
SMILESCC1=C[C@H]2C(Br)C(=O)[C@@]2(C)CC1
InChIInChI=1S/C10H13BrO/c1-6-3-4-10(2)7(5-6)8(11)9(10)12/h5,7-8H,3-4H2,1-2H3/t7-,8?,10-/m0/s1
InChIKeyPADNOWVVTUQZGL-OFQRNFBNSA-N
XLogP2.70
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.12
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(4aS,6R,9aR)-2,6,9,9-tetramethyl-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulen-5-one
CID 11053192
7,7-dichloro-3-methylbicyclo[3.2.0]hept-2-en-6-one
CID 20617769
CID 101002355
CID 101002355
(4aS,6S,9aR)-2,6,9,9-tetramethyl-5-methylidene-4,4a,6,7,8,9a-hexahydro-3H-benzo[7]annulene
CID 11241437
(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
5-methyl-2,3,3a,6,7,7a-hexahydroinden-1-one
CID 130027384
3,7,11,11-tetramethylbicyclo[8.1.0]undec-2-ene
CID 162801028
4,10,12,12-tetramethyl-11-oxatricyclo[5.3.2.01,6]dodeca-4,9-diene
CID 162995707
(4aS,4bS,8aR,10aS)-8-methoxy-3,10a-dimethyl-1,2,4a,4b,8a,10-hexahydrophenanthren-9-one
CID 10945120
(1R,2R,5R,9Z,11S,12R)-1,5,9-trimethyl-12-propan-2-yl-15-oxatricyclo[10.2.1.02,11]pentadec-9-en-6-one
CID 102326041

Frequently Asked Questions

What is the IUPAC name of (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one?
The IUPAC name of (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one (CID 11990875) is (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one.
What is the SMILES notation for (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one?
The canonical SMILES for (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one is CC1=C[C@H]2C(Br)C(=O)[C@@]2(C)CC1.
What is the InChIKey of (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one?
The InChIKey is PADNOWVVTUQZGL-OFQRNFBNSA-N. The full InChI is InChI=1S/C10H13BrO/c1-6-3-4-10(2)7(5-6)8(11)9(10)12/h5,7-8H,3-4H2,1-2H3/t7-,8?,10-/m0/s1.
What are the key properties of (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one?
(1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one has a molecular weight of 229.12 g/mol, XLogP of 2.70, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S)-8-bromo-3,6-dimethylbicyclo[4.2.0]oct-2-en-7-one is sourced from PubChem (CID 11990875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).