(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile

C12H15NO3 — CID 101119360

IUPAC(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile
SMILESCOC1=CC(=O)[C@H]2[C@@H](CCO)C[C@@]2(C#N)C1
InChIInChI=1S/C12H15NO3/c1-16-9-4-10(15)11-8(2-3-14)5-12(11,6-9)7-13/h4,8,11,14H,2-3,5-6H2,1H3/t8-,11+,12-/m0/s1
InChIKeyMEUGQJSJLLAPDL-AXTRIDKLSA-N
MW221.26 g/mol
LogP1.02
Rot. Bonds3

About (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile

(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile (PubChem CID 101119360) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile.

Molecular Properties

Compound Name(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile
PubChem CID101119360
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile
SMILESCOC1=CC(=O)[C@H]2[C@@H](CCO)C[C@@]2(C#N)C1
InChIInChI=1S/C12H15NO3/c1-16-9-4-10(15)11-8(2-3-14)5-12(11,6-9)7-13/h4,8,11,14H,2-3,5-6H2,1H3/t8-,11+,12-/m0/s1
InChIKeyMEUGQJSJLLAPDL-AXTRIDKLSA-N
XLogP1.02
TPSA70.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile?
The IUPAC name of (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile (CID 101119360) is (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile.
What is the SMILES notation for (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile?
The canonical SMILES for (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile is COC1=CC(=O)[C@H]2[C@@H](CCO)C[C@@]2(C#N)C1.
What is the InChIKey of (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile?
The InChIKey is MEUGQJSJLLAPDL-AXTRIDKLSA-N. The full InChI is InChI=1S/C12H15NO3/c1-16-9-4-10(15)11-8(2-3-14)5-12(11,6-9)7-13/h4,8,11,14H,2-3,5-6H2,1H3/t8-,11+,12-/m0/s1.
What are the key properties of (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile?
(1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile has a molecular weight of 221.26 g/mol, XLogP of 1.02, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6S,7R)-7-(2-hydroxyethyl)-3-methoxy-5-oxobicyclo[4.2.0]oct-3-ene-1-carbonitrile is sourced from PubChem (CID 101119360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).