acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione

C11H15NO4 — CID 174833706

IUPACacetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(N)=O.CC12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;1-2(3)4/h3,5-6H,2,4H2,1H3;1H3,(H2,3,4)
InChIKeyNCRDSADXIOHCRC-UHFFFAOYSA-N
MW225.24 g/mol
LogP0.53
Rot. Bonds

About acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione

acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione (PubChem CID 174833706) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione.

Molecular Properties

Compound Nameacetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione
PubChem CID174833706
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Nameacetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione
SMILESCC(N)=O.CC12C=CCCC1C(=O)OC2=O
InChIInChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;1-2(3)4/h3,5-6H,2,4H2,1H3;1H3,(H2,3,4)
InChIKeyNCRDSADXIOHCRC-UHFFFAOYSA-N
XLogP0.53
TPSA86.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The IUPAC name of acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione (CID 174833706) is acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione.
What is the SMILES notation for acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The canonical SMILES for acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione is CC(N)=O.CC12C=CCCC1C(=O)OC2=O.
What is the InChIKey of acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
The InChIKey is NCRDSADXIOHCRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;1-2(3)4/h3,5-6H,2,4H2,1H3;1H3,(H2,3,4).
What are the key properties of acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione?
acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione has a molecular weight of 225.24 g/mol, XLogP of 0.53, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetamide;7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione is sourced from PubChem (CID 174833706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).