(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one

C8H8Br2O — CID 11780945

IUPAC(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@@H]2C[C@]12C=[13C](Br)Br
InChIInChI=1S/C8H8Br2O/c9-7(10)4-8-3-5(8)1-2-6(8)11/h4-5H,1-3H2/t5-,8-/m1/s1/i7+1
InChIKeyBOZCYNWRBATGEL-YWZPYHOASA-N
MW280.95 g/mol
LogP2.99
Rot. Bonds1

About (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one

(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one (PubChem CID 11780945) has the molecular formula C8H8Br2O and a molecular weight of 280.95 g/mol. Its IUPAC name is (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one.

Molecular Properties

Compound Name(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one
PubChem CID11780945
Molecular FormulaC8H8Br2O
Molecular Weight280.95 g/mol
Exact Mass278.90
IUPAC Name(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one
SMILESO=C1CC[C@@H]2C[C@]12C=[13C](Br)Br
InChIInChI=1S/C8H8Br2O/c9-7(10)4-8-3-5(8)1-2-6(8)11/h4-5H,1-3H2/t5-,8-/m1/s1/i7+1
InChIKeyBOZCYNWRBATGEL-YWZPYHOASA-N
XLogP2.99
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.95
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(1R,5S)-1-acetylbicyclo[3.1.0]hexan-2-one
CID 159932881
ethyl (E)-3-[(3aS,6aS)-4-oxo-1,2,3,5,6,6a-hexahydropentalen-3a-yl]prop-2-enoate
CID 11322007
1-fluorobicyclo[3.1.1]heptan-2-one
CID 13265793
6a-methyl-2,3,3a,4,5,6-hexahydropentalen-1-one
CID 13215924
8a-methyl-2,3,3a,4,5,8-hexahydroazulen-1-one
CID 85377373
(3aR,7S,7aS)-7-hydroxy-7a-prop-2-enyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 11008821
(3aS,3bR,6aS,7aS)-3b-hydroxy-2,3,3a,5,6,6a,7,7a-octahydro-1H-cyclopenta[a]pentalen-4-one
CID 10241404
(3aS,4aS,8bS)-8b-hydroxy-2,3,3a,4,4a,5,6,7,8,8a-decahydrocyclopenta[a]inden-1-one
CID 121003783
(3aR,5R,7aS)-5-methyl-7a-prop-2-enyl-2,3,3a,4,5,6-hexahydroindene-1,7-dione
CID 46900318
(3aS,9bR)-9b-hydroxy-3,3a,4,5-tetrahydro-2H-cyclopenta[a]naphthalen-1-one
CID 102092616
5,7a-dimethyl-3,3a,4,5,6,7-hexahydro-2H-inden-1-one
CID 130029475
2-ethenyl-2-hydroxy-3-methylcyclopentan-1-one
CID 130028580

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one?
The IUPAC name of (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one (CID 11780945) is (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one.
What is the SMILES notation for (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one?
The canonical SMILES for (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one is O=C1CC[C@@H]2C[C@]12C=[13C](Br)Br.
What is the InChIKey of (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one?
The InChIKey is BOZCYNWRBATGEL-YWZPYHOASA-N. The full InChI is InChI=1S/C8H8Br2O/c9-7(10)4-8-3-5(8)1-2-6(8)11/h4-5H,1-3H2/t5-,8-/m1/s1/i7+1.
What are the key properties of (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one?
(1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one has a molecular weight of 280.95 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-1-(2,2-dibromo(213C)ethenyl)bicyclo[3.1.0]hexan-2-one is sourced from PubChem (CID 11780945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).