6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione

C13H12O3 — CID 90274220

IUPAC6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione
SMILESO=C1Cc2cc3c(cc2C(=O)O1)CCCC3
InChIInChI=1S/C13H12O3/c14-12-7-10-5-8-3-1-2-4-9(8)6-11(10)13(15)16-12/h5-6H,1-4,7H2
InChIKeySJNSTLZALSLXBI-UHFFFAOYSA-N
MW216.24 g/mol
LogP1.80
Rot. Bonds

About 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione

6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione (PubChem CID 90274220) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione.

Molecular Properties

Compound Name6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione
PubChem CID90274220
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione
SMILESO=C1Cc2cc3c(cc2C(=O)O1)CCCC3
InChIInChI=1S/C13H12O3/c14-12-7-10-5-8-3-1-2-4-9(8)6-11(10)13(15)16-12/h5-6H,1-4,7H2
InChIKeySJNSTLZALSLXBI-UHFFFAOYSA-N
XLogP1.80
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione?
The IUPAC name of 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione (CID 90274220) is 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione.
What is the SMILES notation for 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione?
The canonical SMILES for 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione is O=C1Cc2cc3c(cc2C(=O)O1)CCCC3.
What is the InChIKey of 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione?
The InChIKey is SJNSTLZALSLXBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-12-7-10-5-8-3-1-2-4-9(8)6-11(10)13(15)16-12/h5-6H,1-4,7H2.
What are the key properties of 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione?
6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione has a molecular weight of 216.24 g/mol, XLogP of 1.80, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7,8,9-tetrahydro-4H-benzo[g]isochromene-1,3-dione is sourced from PubChem (CID 90274220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).