1-(3,4-dihydro-1H-isochromen-4-yl)ethanone

C11H12O2 — CID 69140613

IUPAC1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
SMILESCC(=O)C1COCc2ccccc21
InChIInChI=1S/C11H12O2/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3
InChIKeyMCSBVXURKJZUHJ-UHFFFAOYSA-N
MW176.22 g/mol
LogP1.89
Rot. Bonds1

About 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone

1-(3,4-dihydro-1H-isochromen-4-yl)ethanone (PubChem CID 69140613) has the molecular formula C11H12O2 and a molecular weight of 176.22 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
PubChem CID69140613
Molecular FormulaC11H12O2
Molecular Weight176.22 g/mol
Exact Mass176.08
IUPAC Name1-(3,4-dihydro-1H-isochromen-4-yl)ethanone
SMILESCC(=O)C1COCc2ccccc21
InChIInChI=1S/C11H12O2/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3
InChIKeyMCSBVXURKJZUHJ-UHFFFAOYSA-N
XLogP1.89
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.22
LogP ≤ 51.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone (CID 69140613) is 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone is CC(=O)C1COCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone?
The InChIKey is MCSBVXURKJZUHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2/c1-8(12)11-7-13-6-9-4-2-3-5-10(9)11/h2-5,11H,6-7H2,1H3.
What are the key properties of 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone?
1-(3,4-dihydro-1H-isochromen-4-yl)ethanone has a molecular weight of 176.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isochromen-4-yl)ethanone is sourced from PubChem (CID 69140613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).