(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile

C12H15NO2 — CID 57381464

IUPAC(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile
SMILESCC[C@]1(C#N)C(=O)OC[C@H]2CC=CC[C@H]21
InChIInChI=1S/C12H15NO2/c1-2-12(8-13)10-6-4-3-5-9(10)7-15-11(12)14/h3-4,9-10H,2,5-7H2,1H3/t9-,10-,12-/m1/s1
InChIKeyVQVHNFGFFLERMC-CKYFFXLPSA-N
MW205.26 g/mol
LogP2.05
Rot. Bonds1

About (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile

(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile (PubChem CID 57381464) has the molecular formula C12H15NO2 and a molecular weight of 205.26 g/mol. Its IUPAC name is (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile.

Molecular Properties

Compound Name(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile
PubChem CID57381464
Molecular FormulaC12H15NO2
Molecular Weight205.26 g/mol
Exact Mass205.11
IUPAC Name(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile
SMILESCC[C@]1(C#N)C(=O)OC[C@H]2CC=CC[C@H]21
InChIInChI=1S/C12H15NO2/c1-2-12(8-13)10-6-4-3-5-9(10)7-15-11(12)14/h3-4,9-10H,2,5-7H2,1H3/t9-,10-,12-/m1/s1
InChIKeyVQVHNFGFFLERMC-CKYFFXLPSA-N
XLogP2.05
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.26
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile?
The IUPAC name of (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile (CID 57381464) is (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile.
What is the SMILES notation for (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile?
The canonical SMILES for (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile is CC[C@]1(C#N)C(=O)OC[C@H]2CC=CC[C@H]21.
What is the InChIKey of (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile?
The InChIKey is VQVHNFGFFLERMC-CKYFFXLPSA-N. The full InChI is InChI=1S/C12H15NO2/c1-2-12(8-13)10-6-4-3-5-9(10)7-15-11(12)14/h3-4,9-10H,2,5-7H2,1H3/t9-,10-,12-/m1/s1.
What are the key properties of (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile?
(4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile has a molecular weight of 205.26 g/mol, XLogP of 2.05, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,4aR,8aS)-4-ethyl-3-oxo-4a,5,8,8a-tetrahydro-1H-isochromene-4-carbonitrile is sourced from PubChem (CID 57381464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).