(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile

C12H9N3O2 — CID 177392826

IUPAC(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile
SMILESCC1=C[C@@H](C)[C@@]2(C#N)C(=O)O[C@@H]1C2(C#N)C#N
InChIInChI=1S/C12H9N3O2/c1-7-3-8(2)12(6-15)10(16)17-9(7)11(12,4-13)5-14/h3,8-9H,1-2H3/t8-,9+,12+/m1/s1
InChIKeyMZVJFQZPHQOCLA-PTRXPTGYSA-N
MW227.22 g/mol
LogP1.05
Rot. Bonds

About (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile

(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile (PubChem CID 177392826) has the molecular formula C12H9N3O2 and a molecular weight of 227.22 g/mol. Its IUPAC name is (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile.

Molecular Properties

Compound Name(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile
PubChem CID177392826
Molecular FormulaC12H9N3O2
Molecular Weight227.22 g/mol
Exact Mass227.07
IUPAC Name(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile
SMILESCC1=C[C@@H](C)[C@@]2(C#N)C(=O)O[C@@H]1C2(C#N)C#N
InChIInChI=1S/C12H9N3O2/c1-7-3-8(2)12(6-15)10(16)17-9(7)11(12,4-13)5-14/h3,8-9H,1-2H3/t8-,9+,12+/m1/s1
InChIKeyMZVJFQZPHQOCLA-PTRXPTGYSA-N
XLogP1.05
TPSA97.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.22
LogP ≤ 51.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile?
The IUPAC name of (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile (CID 177392826) is (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile.
What is the SMILES notation for (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile?
The canonical SMILES for (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile is CC1=C[C@@H](C)[C@@]2(C#N)C(=O)O[C@@H]1C2(C#N)C#N.
What is the InChIKey of (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile?
The InChIKey is MZVJFQZPHQOCLA-PTRXPTGYSA-N. The full InChI is InChI=1S/C12H9N3O2/c1-7-3-8(2)12(6-15)10(16)17-9(7)11(12,4-13)5-14/h3,8-9H,1-2H3/t8-,9+,12+/m1/s1.
What are the key properties of (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile?
(1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile has a molecular weight of 227.22 g/mol, XLogP of 1.05, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2,4-dimethyl-7-oxo-6-oxabicyclo[3.2.1]oct-3-ene-1,8,8-tricarbonitrile is sourced from PubChem (CID 177392826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).