methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate

C9H13BrO2 — CID 10889806

IUPACmethyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1CBr
InChIInChI=1S/C9H13BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyOKFIAKMPPRIFBN-YUMQZZPRSA-N
MW233.10 g/mol
LogP2.14
Rot. Bonds2

About methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate

methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate (PubChem CID 10889806) has the molecular formula C9H13BrO2 and a molecular weight of 233.10 g/mol. Its IUPAC name is methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
PubChem CID10889806
Molecular FormulaC9H13BrO2
Molecular Weight233.10 g/mol
Exact Mass232.01
IUPAC Namemethyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@H]1CC=CC[C@H]1CBr
InChIInChI=1S/C9H13BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1
InChIKeyOKFIAKMPPRIFBN-YUMQZZPRSA-N
XLogP2.14
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.10
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl (1R,6S)-6-aminocyclohex-3-ene-1-carboxylate
CID 95434652
methyl (1S,6R)-6-acetylcyclohex-3-ene-1-carboxylate
CID 57166467
methyl (1R,6R)-6-carbonochloridoylcyclohex-3-ene-1-carboxylate
CID 45081835
methyl 6-[(4-fluorophenyl)sulfanylmethyl]cyclohex-3-ene-1-carboxylate
CID 90970530
methyl (1S,6R)-6-formylcyclohex-3-ene-1-carboxylate
CID 57119350
1-O-methyl 2-O-undecyl cyclohex-4-ene-1,2-dicarboxylate
CID 69473863
methyl (1R,6S)-6-prop-2-enylsulfanylcarbonylcyclohex-3-ene-1-carboxylate
CID 170788080
dimethyl cyclopropane-1,2-dicarboxylate
CID 2724542
tetramethyl (1S,2R,4S,5R)-cyclohexane-1,2,4,5-tetracarboxylate
CID 102016488
CID 89108103
CID 89108103
methyl 2-oxo-2-[6-(2-oxopropyl)cyclohex-3-en-1-yl]acetate
CID 121011191
methyl (1R,6S)-6-benzoylcyclohex-3-ene-1-carboxylate
CID 102464913

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate (CID 10889806) is methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate is COC(=O)[C@H]1CC=CC[C@H]1CBr.
What is the InChIKey of methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate?
The InChIKey is OKFIAKMPPRIFBN-YUMQZZPRSA-N. The full InChI is InChI=1S/C9H13BrO2/c1-12-9(11)8-5-3-2-4-7(8)6-10/h2-3,7-8H,4-6H2,1H3/t7-,8-/m0/s1.
What are the key properties of methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate has a molecular weight of 233.10 g/mol, XLogP of 2.14, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-6-(bromomethyl)cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 10889806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).