trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid

C7H11BrO2 — CID 131191694

IUPACtrans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H](Br)C1
InChIInChI=1S/C7H11BrO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyFRHQROOPMUWFIO-PHDIDXHHSA-N
MW207.07 g/mol
LogP2.02
Rot. Bonds1

About trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid

trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid (PubChem CID 131191694) has the molecular formula C7H11BrO2 and a molecular weight of 207.07 g/mol. Its IUPAC name is trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid.

Molecular Properties

Compound Nametrans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
PubChem CID131191694
Molecular FormulaC7H11BrO2
Molecular Weight207.07 g/mol
Exact Mass205.99
IUPAC Nametrans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid
SMILESO=C(O)[C@@H]1CCC[C@@H](Br)C1
InChIInChI=1S/C7H11BrO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1
InChIKeyFRHQROOPMUWFIO-PHDIDXHHSA-N
XLogP2.02
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.07
LogP ≤ 52.02
H-Bond Donors ≤ 51
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-(1R,3R)-3-bromocyclohexane-1-carboxylic acid?
The IUPAC name of trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid (CID 131191694) is trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid.
What is the SMILES notation for trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid?
The canonical SMILES for trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid is O=C(O)[C@@H]1CCC[C@@H](Br)C1.
What is the InChIKey of trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid?
The InChIKey is FRHQROOPMUWFIO-PHDIDXHHSA-N. The full InChI is InChI=1S/C7H11BrO2/c8-6-3-1-2-5(4-6)7(9)10/h5-6H,1-4H2,(H,9,10)/t5-,6-/m1/s1.
What are the key properties of trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid?
trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid has a molecular weight of 207.07 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,3R)-3-bromocyclohexane-1-carboxylic acid is sourced from PubChem (CID 131191694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).