methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate

C10H15BrO2 — CID 11043061

IUPACmethyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(CBr)CCC[C@@H]1C
InChIInChI=1S/C10H15BrO2/c1-7-4-3-5-8(6-11)9(7)10(12)13-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyCPSDYTVKCQJRGU-ZETCQYMHSA-N
MW247.13 g/mol
LogP2.67
Rot. Bonds2

About methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate

methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate (PubChem CID 11043061) has the molecular formula C10H15BrO2 and a molecular weight of 247.13 g/mol. Its IUPAC name is methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate.

Molecular Properties

Compound Namemethyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate
PubChem CID11043061
Molecular FormulaC10H15BrO2
Molecular Weight247.13 g/mol
Exact Mass246.03
IUPAC Namemethyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate
SMILESCOC(=O)C1=C(CBr)CCC[C@@H]1C
InChIInChI=1S/C10H15BrO2/c1-7-4-3-5-8(6-11)9(7)10(12)13-2/h7H,3-6H2,1-2H3/t7-/m0/s1
InChIKeyCPSDYTVKCQJRGU-ZETCQYMHSA-N
XLogP2.67
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.13
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-Cyclohexene-1-carboxylic acid, 2,6,6-trimethyl-, methyl ester
CID 585112
Dimethyl 5-bromo-4-fluoro-3,4,5,6-tetrahydrophthalate
CID 19019919
Methyl 2,5,6,6-tetramethylcyclohexene-1-carboxylate
CID 54314107
Methyl 6-methyl-2-trimethylstannylcyclohexene-1-carboxylate
CID 11726851
methyl (Z)-3-bromo-2-(3-cyclohexyl-3-oxopropyl)oct-2-enoate
CID 57338836
dimethyl (1S,4R,5S,9R)-4,9-dibromobicyclo[3.3.1]non-2-ene-2,3-dicarboxylate
CID 101928477
Ethyl 2-(bromomethyl)-2,3,3a,4,5,6-hexahydro-1-benzofuran-7-carboxylate
CID 11601709
methyl 6,6-dimethyl-2-(111C)methylcyclohexene-1-carboxylate
CID 11622445
Methyl 2-propan-2-ylcyclohexene-1-carboxylate
CID 12575418
methyl (1Z)-2-bromocycloundecene-1-carboxylate
CID 12670604
Methyl 2-Bromo-1-cyclohexenecarboxylate
CID 12859717
Methyl 2,3-dimethylcyclohexene-1-carboxylate
CID 13967023

Frequently Asked Questions

What is the IUPAC name of methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate?
The IUPAC name of methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate (CID 11043061) is methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate.
What is the SMILES notation for methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate?
The canonical SMILES for methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate is COC(=O)C1=C(CBr)CCC[C@@H]1C.
What is the InChIKey of methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate?
The InChIKey is CPSDYTVKCQJRGU-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H15BrO2/c1-7-4-3-5-8(6-11)9(7)10(12)13-2/h7H,3-6H2,1-2H3/t7-/m0/s1.
What are the key properties of methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate?
methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate has a molecular weight of 247.13 g/mol, XLogP of 2.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (6S)-2-(bromomethyl)-6-methylcyclohexene-1-carboxylate is sourced from PubChem (CID 11043061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).