1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone

C16H15NO3 — CID 87831091

IUPAC1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone
SMILESCO/N=C1\CCc2cc(-c3ccoc3C(C)=O)ccc21
InChIInChI=1S/C16H15NO3/c1-10(18)16-14(7-8-20-16)12-3-5-13-11(9-12)4-6-15(13)17-19-2/h3,5,7-9H,4,6H2,1-2H3/b17-15+
InChIKeyJJLKHTIHKNCWIM-BMRADRMJSA-N
MW269.30 g/mol
LogP3.45
Rot. Bonds3

About 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone

1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone (PubChem CID 87831091) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone.

Molecular Properties

Compound Name1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone
PubChem CID87831091
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone
SMILESCO/N=C1\CCc2cc(-c3ccoc3C(C)=O)ccc21
InChIInChI=1S/C16H15NO3/c1-10(18)16-14(7-8-20-16)12-3-5-13-11(9-12)4-6-15(13)17-19-2/h3,5,7-9H,4,6H2,1-2H3/b17-15+
InChIKeyJJLKHTIHKNCWIM-BMRADRMJSA-N
XLogP3.45
TPSA51.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone?
The IUPAC name of 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone (CID 87831091) is 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone.
What is the SMILES notation for 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone?
The canonical SMILES for 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone is CO/N=C1\CCc2cc(-c3ccoc3C(C)=O)ccc21.
What is the InChIKey of 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone?
The InChIKey is JJLKHTIHKNCWIM-BMRADRMJSA-N. The full InChI is InChI=1S/C16H15NO3/c1-10(18)16-14(7-8-20-16)12-3-5-13-11(9-12)4-6-15(13)17-19-2/h3,5,7-9H,4,6H2,1-2H3/b17-15+.
What are the key properties of 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone?
1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone has a molecular weight of 269.30 g/mol, XLogP of 3.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(1E)-1-methoxyimino-2,3-dihydroinden-5-yl]furan-2-yl]ethanone is sourced from PubChem (CID 87831091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).