(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile

C12H15NO2 — CID 45096964

IUPAC(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/C#N
InChIInChI=1S/C12H15NO2/c1-11(2)9-4-6-12(11,3)15-10(14)8(9)5-7-13/h5,9H,4,6H2,1-3H3/b8-5+/t9-,12-/m1/s1
InChIKeySRYSKNHVJLZGDL-GAVOXZQTSA-N
MW205.26 g/mol
LogP2.19
Rot. Bonds

About (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile

(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile (PubChem CID 45096964) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile.

Molecular Properties

Compound Name(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile
PubChem CID45096964
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile
SMILESCC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/C#N
InChIInChI=1S/C12H15NO2/c1-11(2)9-4-6-12(11,3)15-10(14)8(9)5-7-13/h5,9H,4,6H2,1-3H3/b8-5+/t9-,12-/m1/s1
InChIKeySRYSKNHVJLZGDL-GAVOXZQTSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile?
The IUPAC name of (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile (CID 45096964) is (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile.
What is the SMILES notation for (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile?
The canonical SMILES for (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile is CC1(C)[C@@H]2CC[C@@]1(C)OC(=O)/C2=C/C#N.
What is the InChIKey of (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile?
The InChIKey is SRYSKNHVJLZGDL-GAVOXZQTSA-N. The full InChI is InChI=1S/C12H15NO2/c1-11(2)9-4-6-12(11,3)15-10(14)8(9)5-7-13/h5,9H,4,6H2,1-3H3/b8-5+/t9-,12-/m1/s1.
What are the key properties of (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile?
(2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.19, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[(1R,5S)-1,8,8-trimethyl-3-oxo-2-oxabicyclo[3.2.1]octan-4-ylidene]acetonitrile is sourced from PubChem (CID 45096964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).