1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione

C9H11NO4 — CID 75251326

IUPAC1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione
SMILESCC(=O)N1CCCC2C(=O)OC(=O)C21
InChIInChI=1S/C9H11NO4/c1-5(11)10-4-2-3-6-7(10)9(13)14-8(6)12/h6-7H,2-4H2,1H3
InChIKeyXIXSKLYYDKTQRI-UHFFFAOYSA-N
MW197.19 g/mol
LogP-0.30
Rot. Bonds

About 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione

1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione (PubChem CID 75251326) has the molecular formula C9H11NO4 and a molecular weight of 197.19 g/mol. Its IUPAC name is 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione.

Molecular Properties

Compound Name1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione
PubChem CID75251326
Molecular FormulaC9H11NO4
Molecular Weight197.19 g/mol
Exact Mass197.07
IUPAC Name1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione
SMILESCC(=O)N1CCCC2C(=O)OC(=O)C21
InChIInChI=1S/C9H11NO4/c1-5(11)10-4-2-3-6-7(10)9(13)14-8(6)12/h6-7H,2-4H2,1H3
InChIKeyXIXSKLYYDKTQRI-UHFFFAOYSA-N
XLogP-0.30
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.19
LogP ≤ 5-0.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione?
The IUPAC name of 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione (CID 75251326) is 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione.
What is the SMILES notation for 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione?
The canonical SMILES for 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione is CC(=O)N1CCCC2C(=O)OC(=O)C21.
What is the InChIKey of 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione?
The InChIKey is XIXSKLYYDKTQRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO4/c1-5(11)10-4-2-3-6-7(10)9(13)14-8(6)12/h6-7H,2-4H2,1H3.
What are the key properties of 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione?
1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione has a molecular weight of 197.19 g/mol, XLogP of -0.30, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-3,4,4a,7a-tetrahydro-2H-furo[3,4-b]pyridine-5,7-dione is sourced from PubChem (CID 75251326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).