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

C11H15NO4 — CID 174833705

IUPAC7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
SMILESCC12C=CCCC1C(=O)OC2=O.[H]/N=C/CO
InChIInChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;3-1-2-4/h3,5-6H,2,4H2,1H3;1,3-4H,2H2/b;3-1+
InChIKeyABPKWLNKCLBKLQ-NBPLQZBRSA-N
MW225.24 g/mol
LogP0.67
Rot. Bonds1

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

7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol (PubChem CID 174833705) has the molecular formula C11H15NO4 and a molecular weight of 225.24 g/mol. Its IUPAC name is 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol.

Molecular Properties

Compound Name7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
PubChem CID174833705
Molecular FormulaC11H15NO4
Molecular Weight225.24 g/mol
Exact Mass225.10
IUPAC Name7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol
SMILESCC12C=CCCC1C(=O)OC2=O.[H]/N=C/CO
InChIInChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;3-1-2-4/h3,5-6H,2,4H2,1H3;1,3-4H,2H2/b;3-1+
InChIKeyABPKWLNKCLBKLQ-NBPLQZBRSA-N
XLogP0.67
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.24
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol?
The IUPAC name of 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol (CID 174833705) is 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol.
What is the SMILES notation for 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol?
The canonical SMILES for 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol is CC12C=CCCC1C(=O)OC2=O.[H]/N=C/CO.
What is the InChIKey of 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol?
The InChIKey is ABPKWLNKCLBKLQ-NBPLQZBRSA-N. The full InChI is InChI=1S/C9H10O3.C2H5NO/c1-9-5-3-2-4-6(9)7(10)12-8(9)11;3-1-2-4/h3,5-6H,2,4H2,1H3;1,3-4H,2H2/b;3-1+.
What are the key properties of 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol?
7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol has a molecular weight of 225.24 g/mol, XLogP of 0.67, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7a-methyl-4,5-dihydro-3aH-2-benzofuran-1,3-dione;2-iminoethanol is sourced from PubChem (CID 174833705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).