methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate

C12H15NO3 — CID 102512025

IUPACmethyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](C)CC=C(C=O)[C@H]1C
InChIInChI=1S/C12H15NO3/c1-8-4-5-10(6-14)9(2)12(8,7-13)11(15)16-3/h5-6,8-9H,4H2,1-3H3/t8-,9-,12-/m1/s1
InChIKeyDNJYRIBJTHCYGJ-KBVBSXBZSA-N
MW221.26 g/mol
LogP1.47
Rot. Bonds2

About methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate

methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate (PubChem CID 102512025) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate
PubChem CID102512025
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Namemethyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate
SMILESCOC(=O)[C@]1(C#N)[C@H](C)CC=C(C=O)[C@H]1C
InChIInChI=1S/C12H15NO3/c1-8-4-5-10(6-14)9(2)12(8,7-13)11(15)16-3/h5-6,8-9H,4H2,1-3H3/t8-,9-,12-/m1/s1
InChIKeyDNJYRIBJTHCYGJ-KBVBSXBZSA-N
XLogP1.47
TPSA67.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The IUPAC name of methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate (CID 102512025) is methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate is COC(=O)[C@]1(C#N)[C@H](C)CC=C(C=O)[C@H]1C.
What is the InChIKey of methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate?
The InChIKey is DNJYRIBJTHCYGJ-KBVBSXBZSA-N. The full InChI is InChI=1S/C12H15NO3/c1-8-4-5-10(6-14)9(2)12(8,7-13)11(15)16-3/h5-6,8-9H,4H2,1-3H3/t8-,9-,12-/m1/s1.
What are the key properties of methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate?
methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate has a molecular weight of 221.26 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2R,6R)-1-cyano-3-formyl-2,6-dimethylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 102512025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).