trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one

C8H13BrO — CID 71422030

IUPACtrans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@@H]1Br
InChIInChI=1S/C8H13BrO/c1-2-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8+/m0/s1
InChIKeyLUVVJRSICOPRSN-POYBYMJQSA-N
MW205.09 g/mol
LogP2.53
Rot. Bonds1

About trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one

trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one (PubChem CID 71422030) has the molecular formula C8H13BrO and a molecular weight of 205.09 g/mol. Its IUPAC name is trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one.

Molecular Properties

Compound Nametrans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one
PubChem CID71422030
Molecular FormulaC8H13BrO
Molecular Weight205.09 g/mol
Exact Mass204.01
IUPAC Nametrans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one
SMILESCC[C@H]1CCCC(=O)[C@@H]1Br
InChIInChI=1S/C8H13BrO/c1-2-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8+/m0/s1
InChIKeyLUVVJRSICOPRSN-POYBYMJQSA-N
XLogP2.53
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.09
LogP ≤ 52.53
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 trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one?
The IUPAC name of trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one (CID 71422030) is trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one.
What is the SMILES notation for trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one?
The canonical SMILES for trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one is CC[C@H]1CCCC(=O)[C@@H]1Br.
What is the InChIKey of trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one?
The InChIKey is LUVVJRSICOPRSN-POYBYMJQSA-N. The full InChI is InChI=1S/C8H13BrO/c1-2-6-4-3-5-7(10)8(6)9/h6,8H,2-5H2,1H3/t6-,8+/m0/s1.
What are the key properties of trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one?
trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one has a molecular weight of 205.09 g/mol, XLogP of 2.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(2R,3S)-2-bromo-3-ethylcyclohexan-1-one is sourced from PubChem (CID 71422030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).