(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide

C15H18N2O3 — CID 23250539

IUPAC(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide
SMILESCC1(C)Cc2cc3c(cc2/C(=C/C(N)=O)N1)OCCO3
InChIInChI=1S/C15H18N2O3/c1-15(2)8-9-5-12-13(20-4-3-19-12)6-10(9)11(17-15)7-14(16)18/h5-7,17H,3-4,8H2,1-2H3,(H2,16,18)/b11-7-
InChIKeyXLRNVZDMWORMMF-XFFZJAGNSA-N
MW274.32 g/mol
LogP1.21
Rot. Bonds1

About (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide

(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide (PubChem CID 23250539) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide.

Molecular Properties

Compound Name(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide
PubChem CID23250539
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Name(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide
SMILESCC1(C)Cc2cc3c(cc2/C(=C/C(N)=O)N1)OCCO3
InChIInChI=1S/C15H18N2O3/c1-15(2)8-9-5-12-13(20-4-3-19-12)6-10(9)11(17-15)7-14(16)18/h5-7,17H,3-4,8H2,1-2H3,(H2,16,18)/b11-7-
InChIKeyXLRNVZDMWORMMF-XFFZJAGNSA-N
XLogP1.21
TPSA73.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 51.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide?
The IUPAC name of (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide (CID 23250539) is (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide.
What is the SMILES notation for (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide?
The canonical SMILES for (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide is CC1(C)Cc2cc3c(cc2/C(=C/C(N)=O)N1)OCCO3.
What is the InChIKey of (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide?
The InChIKey is XLRNVZDMWORMMF-XFFZJAGNSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-15(2)8-9-5-12-13(20-4-3-19-12)6-10(9)11(17-15)7-14(16)18/h5-7,17H,3-4,8H2,1-2H3,(H2,16,18)/b11-7-.
What are the key properties of (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide?
(2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide has a molecular weight of 274.32 g/mol, XLogP of 1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(8,8-dimethyl-2,3,7,9-tetrahydro-[1,4]dioxino[2,3-g]isoquinolin-6-ylidene)acetamide is sourced from PubChem (CID 23250539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).