cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one

C9H15BrO — CID 71422025

IUPACcis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
SMILESCC[C@@H]1CCCCC(=O)[C@@H]1Br
InChIInChI=1S/C9H15BrO/c1-2-7-5-3-4-6-8(11)9(7)10/h7,9H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyOTOHYKKFSMOIRH-VXNVDRBHSA-N
MW219.12 g/mol
LogP2.92
Rot. Bonds1

About cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one

cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one (PubChem CID 71422025) has the molecular formula C9H15BrO and a molecular weight of 219.12 g/mol. Its IUPAC name is cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one.

Molecular Properties

Compound Namecis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
PubChem CID71422025
Molecular FormulaC9H15BrO
Molecular Weight219.12 g/mol
Exact Mass218.03
IUPAC Namecis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one
SMILESCC[C@@H]1CCCCC(=O)[C@@H]1Br
InChIInChI=1S/C9H15BrO/c1-2-7-5-3-4-6-8(11)9(7)10/h7,9H,2-6H2,1H3/t7-,9-/m1/s1
InChIKeyOTOHYKKFSMOIRH-VXNVDRBHSA-N
XLogP2.92
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.12
LogP ≤ 52.92
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 cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one?
The IUPAC name of cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one (CID 71422025) is cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one.
What is the SMILES notation for cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one?
The canonical SMILES for cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one is CC[C@@H]1CCCCC(=O)[C@@H]1Br.
What is the InChIKey of cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one?
The InChIKey is OTOHYKKFSMOIRH-VXNVDRBHSA-N. The full InChI is InChI=1S/C9H15BrO/c1-2-7-5-3-4-6-8(11)9(7)10/h7,9H,2-6H2,1H3/t7-,9-/m1/s1.
What are the key properties of cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one?
cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one has a molecular weight of 219.12 g/mol, XLogP of 2.92, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(2R,3R)-2-bromo-3-ethylcycloheptan-1-one is sourced from PubChem (CID 71422025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).