methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate

C12H15NO2 — CID 13413624

IUPACmethyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate
SMILESC=C1C=C[C@H](CCC(=O)OC)[C@H](C#N)C1
InChIInChI=1S/C12H15NO2/c1-9-3-4-10(11(7-9)8-13)5-6-12(14)15-2/h3-4,10-11H,1,5-7H2,2H3/t10-,11+/m1/s1
InChIKeyYIEGSGMLTZWIDP-MNOVXSKESA-N
MW205.26 g/mol
LogP2.21
Rot. Bonds3

About methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate

methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate (PubChem CID 13413624) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate
PubChem CID13413624
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Namemethyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate
SMILESC=C1C=C[C@H](CCC(=O)OC)[C@H](C#N)C1
InChIInChI=1S/C12H15NO2/c1-9-3-4-10(11(7-9)8-13)5-6-12(14)15-2/h3-4,10-11H,1,5-7H2,2H3/t10-,11+/m1/s1
InChIKeyYIEGSGMLTZWIDP-MNOVXSKESA-N
XLogP2.21
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate?
The IUPAC name of methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate (CID 13413624) is methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate.
What is the SMILES notation for methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate?
The canonical SMILES for methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate is C=C1C=C[C@H](CCC(=O)OC)[C@H](C#N)C1.
What is the InChIKey of methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate?
The InChIKey is YIEGSGMLTZWIDP-MNOVXSKESA-N. The full InChI is InChI=1S/C12H15NO2/c1-9-3-4-10(11(7-9)8-13)5-6-12(14)15-2/h3-4,10-11H,1,5-7H2,2H3/t10-,11+/m1/s1.
What are the key properties of methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate?
methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate has a molecular weight of 205.26 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(1S,6R)-6-cyano-4-methylidenecyclohex-2-en-1-yl]propanoate is sourced from PubChem (CID 13413624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).