(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile

C15H22N2O3 — CID 153432609

IUPAC(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)14(18)11(8-16)4-5-17-9-12-13(10-17)20-7-6-19-12/h4,12-13H,5-7,9-10H2,1-3H3/b11-4+/t12-,13+
InChIKeyRHRCYCUNDZTJLJ-FWXODLJWSA-N
MW278.35 g/mol
LogP1.15
Rot. Bonds3

About (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile

(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile (PubChem CID 153432609) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile.

Molecular Properties

Compound Name(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
PubChem CID153432609
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Name(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile
SMILESCC(C)(C)C(=O)/C(C#N)=C/CN1C[C@@H]2OCCO[C@@H]2C1
InChIInChI=1S/C15H22N2O3/c1-15(2,3)14(18)11(8-16)4-5-17-9-12-13(10-17)20-7-6-19-12/h4,12-13H,5-7,9-10H2,1-3H3/b11-4+/t12-,13+
InChIKeyRHRCYCUNDZTJLJ-FWXODLJWSA-N
XLogP1.15
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The IUPAC name of (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile (CID 153432609) is (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile.
What is the SMILES notation for (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The canonical SMILES for (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile is CC(C)(C)C(=O)/C(C#N)=C/CN1C[C@@H]2OCCO[C@@H]2C1.
What is the InChIKey of (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
The InChIKey is RHRCYCUNDZTJLJ-FWXODLJWSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-15(2,3)14(18)11(8-16)4-5-17-9-12-13(10-17)20-7-6-19-12/h4,12-13H,5-7,9-10H2,1-3H3/b11-4+/t12-,13+.
What are the key properties of (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile?
(2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile has a molecular weight of 278.35 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[2-[(4aS,7aR)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]ethylidene]-4,4-dimethyl-3-oxopentanenitrile is sourced from PubChem (CID 153432609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).