7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one

C12H12O3 — CID 88755858

IUPAC7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one
SMILESCC1OC1Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C12H12O3/c1-7-12(14-7)15-10-4-2-3-8-5-6-9(13)11(8)10/h2-4,7,12H,5-6H2,1H3
InChIKeyQHOYCKQEFQFVHN-UHFFFAOYSA-N
MW204.22 g/mol
LogP1.94
Rot. Bonds2

About 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one

7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one (PubChem CID 88755858) has the molecular formula C12H12O3 and a molecular weight of 204.22 g/mol. Its IUPAC name is 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one.

Molecular Properties

Compound Name7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one
PubChem CID88755858
Molecular FormulaC12H12O3
Molecular Weight204.22 g/mol
Exact Mass204.08
IUPAC Name7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one
SMILESCC1OC1Oc1cccc2c1C(=O)CC2
InChIInChI=1S/C12H12O3/c1-7-12(14-7)15-10-4-2-3-8-5-6-9(13)11(8)10/h2-4,7,12H,5-6H2,1H3
InChIKeyQHOYCKQEFQFVHN-UHFFFAOYSA-N
XLogP1.94
TPSA38.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.22
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one?
The IUPAC name of 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one (CID 88755858) is 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one.
What is the SMILES notation for 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one?
The canonical SMILES for 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one is CC1OC1Oc1cccc2c1C(=O)CC2.
What is the InChIKey of 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one?
The InChIKey is QHOYCKQEFQFVHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O3/c1-7-12(14-7)15-10-4-2-3-8-5-6-9(13)11(8)10/h2-4,7,12H,5-6H2,1H3.
What are the key properties of 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one?
7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one has a molecular weight of 204.22 g/mol, XLogP of 1.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-methyloxiran-2-yl)oxy-2,3-dihydroinden-1-one is sourced from PubChem (CID 88755858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).