7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione

C17H23NO3 — CID 89299643

IUPAC7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC(C)C1=C(N2CCOCC2)C(=O)C2=C(C1=O)C(C)C2C
InChIInChI=1S/C17H23NO3/c1-9(2)12-15(18-5-7-21-8-6-18)17(20)14-11(4)10(3)13(14)16(12)19/h9-11H,5-8H2,1-4H3
InChIKeyCGUMMJYFXRLBSY-UHFFFAOYSA-N
MW289.38 g/mol
LogP1.96
Rot. Bonds2

About 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione

7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (PubChem CID 89299643) has the molecular formula C17H23NO3 and a molecular weight of 289.38 g/mol. Its IUPAC name is 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.

Molecular Properties

Compound Name7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
PubChem CID89299643
Molecular FormulaC17H23NO3
Molecular Weight289.38 g/mol
Exact Mass289.17
IUPAC Name7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione
SMILESCC(C)C1=C(N2CCOCC2)C(=O)C2=C(C1=O)C(C)C2C
InChIInChI=1S/C17H23NO3/c1-9(2)12-15(18-5-7-21-8-6-18)17(20)14-11(4)10(3)13(14)16(12)19/h9-11H,5-8H2,1-4H3
InChIKeyCGUMMJYFXRLBSY-UHFFFAOYSA-N
XLogP1.96
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The IUPAC name of 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione (CID 89299643) is 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione.
What is the SMILES notation for 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The canonical SMILES for 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is CC(C)C1=C(N2CCOCC2)C(=O)C2=C(C1=O)C(C)C2C.
What is the InChIKey of 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
The InChIKey is CGUMMJYFXRLBSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23NO3/c1-9(2)12-15(18-5-7-21-8-6-18)17(20)14-11(4)10(3)13(14)16(12)19/h9-11H,5-8H2,1-4H3.
What are the key properties of 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione?
7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione has a molecular weight of 289.38 g/mol, XLogP of 1.96, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethyl-3-morpholin-4-yl-4-propan-2-ylbicyclo[4.2.0]octa-1(6),3-diene-2,5-dione is sourced from PubChem (CID 89299643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).