cis-(2S,3S)-2,3-dibromocyclohexan-1-one

C6H8Br2O — CID 11780109

IUPACcis-(2S,3S)-2,3-dibromocyclohexan-1-one
SMILESO=C1CCC[C@H](Br)[C@H]1Br
InChIInChI=1S/C6H8Br2O/c7-4-2-1-3-5(9)6(4)8/h4,6H,1-3H2/t4-,6+/m0/s1
InChIKeyPBAKYHHBZPQVOE-UJURSFKZSA-N
MW255.94 g/mol
LogP2.27
Rot. Bonds

About cis-(2S,3S)-2,3-dibromocyclohexan-1-one

cis-(2S,3S)-2,3-dibromocyclohexan-1-one (PubChem CID 11780109) has the molecular formula C6H8Br2O and a molecular weight of 255.94 g/mol. Its IUPAC name is cis-(2S,3S)-2,3-dibromocyclohexan-1-one.

Molecular Properties

Compound Namecis-(2S,3S)-2,3-dibromocyclohexan-1-one
PubChem CID11780109
Molecular FormulaC6H8Br2O
Molecular Weight255.94 g/mol
Exact Mass253.89
IUPAC Namecis-(2S,3S)-2,3-dibromocyclohexan-1-one
SMILESO=C1CCC[C@H](Br)[C@H]1Br
InChIInChI=1S/C6H8Br2O/c7-4-2-1-3-5(9)6(4)8/h4,6H,1-3H2/t4-,6+/m0/s1
InChIKeyPBAKYHHBZPQVOE-UJURSFKZSA-N
XLogP2.27
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.94
LogP ≤ 52.27
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-2-methoxycyclohexan-1-one
CID 10375716
cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
CID 71422025
2-bromocycloheptan-1-one
CID 544279
(4aS,4bS,8aR,8bR)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 100937087
(4aR,4bR,8aS,8bS)-2,3,4,4a,4b,5,6,7,8a,8b-decahydrobiphenylene-1,8-dione
CID 98159453
9-methyl-9-azabicyclo[4.2.1]nonan-2-one
CID 14442490
(5R,6R)-5,6-dibromo-6,7,8,9-tetrahydro-5H-benzo[7]annulene
CID 10881240
(4aR,4bR,8aR,10aR)-2,3,4,4a,4b,5,6,7,8a,9,10,10a-dodecahydrophenanthrene-1,8-dione
CID 102156481
2-(1-bromoethyl)cyclopentan-1-one
CID 174906368
lithium 2-nitrocyclopentan-1-one
CID 23712210
(1S,6R)-bicyclo[4.1.0]heptan-2-one
CID 10920468
3,4,4a,4b,5,6,7,8,8a,8b-decahydro-2H-biphenylen-1-one
CID 130029702

Frequently Asked Questions

What is the IUPAC name of cis-(2S,3S)-2,3-dibromocyclohexan-1-one?
The IUPAC name of cis-(2S,3S)-2,3-dibromocyclohexan-1-one (CID 11780109) is cis-(2S,3S)-2,3-dibromocyclohexan-1-one.
What is the SMILES notation for cis-(2S,3S)-2,3-dibromocyclohexan-1-one?
The canonical SMILES for cis-(2S,3S)-2,3-dibromocyclohexan-1-one is O=C1CCC[C@H](Br)[C@H]1Br.
What is the InChIKey of cis-(2S,3S)-2,3-dibromocyclohexan-1-one?
The InChIKey is PBAKYHHBZPQVOE-UJURSFKZSA-N. The full InChI is InChI=1S/C6H8Br2O/c7-4-2-1-3-5(9)6(4)8/h4,6H,1-3H2/t4-,6+/m0/s1.
What are the key properties of cis-(2S,3S)-2,3-dibromocyclohexan-1-one?
cis-(2S,3S)-2,3-dibromocyclohexan-1-one has a molecular weight of 255.94 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2S,3S)-2,3-dibromocyclohexan-1-one is sourced from PubChem (CID 11780109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).