methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate

C12H14ClNO2 — CID 10633754

IUPACmethyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC[C@]1(C)C(Cl)(C#N)C2
InChIInChI=1S/C12H14ClNO2/c1-11-4-3-8(6-12(11,13)7-14)5-9(11)10(15)16-2/h5,8H,3-4,6H2,1-2H3/t8-,11+,12?/m1/s1
InChIKeyRWLNBRVENLFLPT-LVGBIGNYSA-N
MW239.70 g/mol
LogP2.41
Rot. Bonds1

About methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate

methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate (PubChem CID 10633754) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
PubChem CID10633754
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Namemethyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate
SMILESCOC(=O)C1=C[C@H]2CC[C@]1(C)C(Cl)(C#N)C2
InChIInChI=1S/C12H14ClNO2/c1-11-4-3-8(6-12(11,13)7-14)5-9(11)10(15)16-2/h5,8H,3-4,6H2,1-2H3/t8-,11+,12?/m1/s1
InChIKeyRWLNBRVENLFLPT-LVGBIGNYSA-N
XLogP2.41
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The IUPAC name of methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate (CID 10633754) is methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate.
What is the SMILES notation for methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The canonical SMILES for methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate is COC(=O)C1=C[C@H]2CC[C@]1(C)C(Cl)(C#N)C2.
What is the InChIKey of methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
The InChIKey is RWLNBRVENLFLPT-LVGBIGNYSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-11-4-3-8(6-12(11,13)7-14)5-9(11)10(15)16-2/h5,8H,3-4,6H2,1-2H3/t8-,11+,12?/m1/s1.
What are the key properties of methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate?
methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate has a molecular weight of 239.70 g/mol, XLogP of 2.41, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4S)-6-chloro-6-cyano-1-methylbicyclo[2.2.2]oct-2-ene-2-carboxylate is sourced from PubChem (CID 10633754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).