3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

C16H16O3 — CID 122184808

IUPAC3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC(C)C1CC2=C(CO1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-9(2)14-7-12-13(8-19-14)16(18)11-6-4-3-5-10(11)15(12)17/h3-6,9,14H,7-8H2,1-2H3
InChIKeyDRHUORCKWICXGD-UHFFFAOYSA-N
MW256.30 g/mol
LogP2.81
Rot. Bonds1

About 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione

3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (PubChem CID 122184808) has the molecular formula C16H16O3 and a molecular weight of 256.30 g/mol. Its IUPAC name is 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.

Molecular Properties

Compound Name3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
PubChem CID122184808
Molecular FormulaC16H16O3
Molecular Weight256.30 g/mol
Exact Mass256.11
IUPAC Name3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione
SMILESCC(C)C1CC2=C(CO1)C(=O)c1ccccc1C2=O
InChIInChI=1S/C16H16O3/c1-9(2)14-7-12-13(8-19-14)16(18)11-6-4-3-5-10(11)15(12)17/h3-6,9,14H,7-8H2,1-2H3
InChIKeyDRHUORCKWICXGD-UHFFFAOYSA-N
XLogP2.81
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The IUPAC name of 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione (CID 122184808) is 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione.
What is the SMILES notation for 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The canonical SMILES for 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is CC(C)C1CC2=C(CO1)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
The InChIKey is DRHUORCKWICXGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3/c1-9(2)14-7-12-13(8-19-14)16(18)11-6-4-3-5-10(11)15(12)17/h3-6,9,14H,7-8H2,1-2H3.
What are the key properties of 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione?
3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione has a molecular weight of 256.30 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propan-2-yl-3,4-dihydro-1H-benzo[g]isochromene-5,10-dione is sourced from PubChem (CID 122184808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).