2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone

C11H13NO2 — CID 126758220

IUPAC2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone
SMILES[H]/N=C/C(=O)C1(C)CCCc2ccoc21
InChIInChI=1S/C11H13NO2/c1-11(9(13)7-12)5-2-3-8-4-6-14-10(8)11/h4,6-7,12H,2-3,5H2,1H3/b12-7+
InChIKeyZFPBYLGSJYYABS-KPKJPENVSA-N
MW191.23 g/mol
LogP2.09
Rot. Bonds2

About 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone

2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone (PubChem CID 126758220) has the molecular formula C11H13NO2 and a molecular weight of 191.23 g/mol. Its IUPAC name is 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone.

Molecular Properties

Compound Name2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone
PubChem CID126758220
Molecular FormulaC11H13NO2
Molecular Weight191.23 g/mol
Exact Mass191.09
IUPAC Name2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone
SMILES[H]/N=C/C(=O)C1(C)CCCc2ccoc21
InChIInChI=1S/C11H13NO2/c1-11(9(13)7-12)5-2-3-8-4-6-14-10(8)11/h4,6-7,12H,2-3,5H2,1H3/b12-7+
InChIKeyZFPBYLGSJYYABS-KPKJPENVSA-N
XLogP2.09
TPSA54.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone?
The IUPAC name of 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone (CID 126758220) is 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone.
What is the SMILES notation for 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone?
The canonical SMILES for 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone is [H]/N=C/C(=O)C1(C)CCCc2ccoc21.
What is the InChIKey of 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone?
The InChIKey is ZFPBYLGSJYYABS-KPKJPENVSA-N. The full InChI is InChI=1S/C11H13NO2/c1-11(9(13)7-12)5-2-3-8-4-6-14-10(8)11/h4,6-7,12H,2-3,5H2,1H3/b12-7+.
What are the key properties of 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone?
2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone has a molecular weight of 191.23 g/mol, XLogP of 2.09, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-imino-1-(7-methyl-5,6-dihydro-4H-1-benzofuran-7-yl)ethanone is sourced from PubChem (CID 126758220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).