methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate

C15H15NO2 — CID 11207214

IUPACmethyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)CC=CC[C@@H]1c1ccccc1
InChIInChI=1S/C15H15NO2/c1-18-14(17)15(11-16)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-8,13H,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyWNPHLBKYUXLZJS-UKRRQHHQSA-N
MW241.29 g/mol
LogP2.80
Rot. Bonds2

About methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate

methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate (PubChem CID 11207214) has the molecular formula C15H15NO2 and a molecular weight of 241.29 g/mol. Its IUPAC name is methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
PubChem CID11207214
Molecular FormulaC15H15NO2
Molecular Weight241.29 g/mol
Exact Mass241.11
IUPAC Namemethyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@@]1(C#N)CC=CC[C@@H]1c1ccccc1
InChIInChI=1S/C15H15NO2/c1-18-14(17)15(11-16)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-8,13H,9-10H2,1H3/t13-,15-/m1/s1
InChIKeyWNPHLBKYUXLZJS-UKRRQHHQSA-N
XLogP2.80
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,6R)-1-methyl-6-phenylcyclohex-3-ene-1-carbonitrile
CID 135037492
methyl (1R,2S,3R,4R)-1-cyano-3-formyl-4-methyl-2-phenylcyclopentane-1-carboxylate
CID 166439618
methyl 2,2-dicyano-3-phenylcyclobutane-1-carboxylate
CID 85085864
(1R)-2-phenyl-1-(2-phenylacetyl)cyclopropane-1-carbonitrile
CID 102350213
methyl (1S,2R,6S)-2-(4-bromophenyl)-1-cyano-4-oxo-6-phenylcyclohexane-1-carboxylate
CID 24795943
methyl (2R)-1-bromo-2-phenylcyclopropane-1-carboxylate
CID 102133366
cis-dimethyl (2R,3S)-2-deuterio-3-phenylcyclopropane-1,1-dicarboxylate
CID 24752248
cis-methyl (1S,2S)-2-(4-cyanophenyl)-1-phenylcyclopropane-1-carboxylate
CID 71511985
trimethyl (2S,6S)-6-phenylcyclohex-4-ene-1,1,2-tricarboxylate
CID 10471938
trans-methyl (1S,2R)-2-phenyl-1-trimethylsilylcyclopropane-1-carboxylate
CID 44612781
methyl 4-chloro-4-cyano-2-methyl-5-phenylpyrrolidine-2-carboxylate
CID 13480326
(7R,8S)-8-cyano-7-phenyl-1,4-dioxaspiro[4.5]decane-8-carboxamide
CID 10957091

Frequently Asked Questions

What is the IUPAC name of methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate (CID 11207214) is methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate is COC(=O)[C@@]1(C#N)CC=CC[C@@H]1c1ccccc1.
What is the InChIKey of methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate?
The InChIKey is WNPHLBKYUXLZJS-UKRRQHHQSA-N. The full InChI is InChI=1S/C15H15NO2/c1-18-14(17)15(11-16)10-6-5-9-13(15)12-7-3-2-4-8-12/h2-8,13H,9-10H2,1H3/t13-,15-/m1/s1.
What are the key properties of methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate?
methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate has a molecular weight of 241.29 g/mol, XLogP of 2.80, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,6R)-1-cyano-6-phenylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 11207214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).