7H-benzo[7]annulene-1,4-dione;ethane

C13H14O2 — CID 144756448

IUPAC7H-benzo[7]annulene-1,4-dione;ethane
SMILESCC.O=C1C=CC(=O)C2=C1C=CCC=C2
InChIInChI=1S/C11H8O2.C2H6/c12-10-6-7-11(13)9-5-3-1-2-4-8(9)10;1-2/h2-7H,1H2;1-2H3
InChIKeyVWAAAPQLSOWGDO-UHFFFAOYSA-N
MW202.25 g/mol
LogP2.53
Rot. Bonds

About 7H-benzo[7]annulene-1,4-dione;ethane

7H-benzo[7]annulene-1,4-dione;ethane (PubChem CID 144756448) has the molecular formula C13H14O2 and a molecular weight of 202.25 g/mol. Its IUPAC name is 7H-benzo[7]annulene-1,4-dione;ethane.

Molecular Properties

Compound Name7H-benzo[7]annulene-1,4-dione;ethane
PubChem CID144756448
Molecular FormulaC13H14O2
Molecular Weight202.25 g/mol
Exact Mass202.10
IUPAC Name7H-benzo[7]annulene-1,4-dione;ethane
SMILESCC.O=C1C=CC(=O)C2=C1C=CCC=C2
InChIInChI=1S/C11H8O2.C2H6/c12-10-6-7-11(13)9-5-3-1-2-4-8(9)10;1-2/h2-7H,1H2;1-2H3
InChIKeyVWAAAPQLSOWGDO-UHFFFAOYSA-N
XLogP2.53
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.25
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7H-benzo[7]annulene-1,4-dione;ethane?
The IUPAC name of 7H-benzo[7]annulene-1,4-dione;ethane (CID 144756448) is 7H-benzo[7]annulene-1,4-dione;ethane.
What is the SMILES notation for 7H-benzo[7]annulene-1,4-dione;ethane?
The canonical SMILES for 7H-benzo[7]annulene-1,4-dione;ethane is CC.O=C1C=CC(=O)C2=C1C=CCC=C2.
What is the InChIKey of 7H-benzo[7]annulene-1,4-dione;ethane?
The InChIKey is VWAAAPQLSOWGDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8O2.C2H6/c12-10-6-7-11(13)9-5-3-1-2-4-8(9)10;1-2/h2-7H,1H2;1-2H3.
What are the key properties of 7H-benzo[7]annulene-1,4-dione;ethane?
7H-benzo[7]annulene-1,4-dione;ethane has a molecular weight of 202.25 g/mol, XLogP of 2.53, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7H-benzo[7]annulene-1,4-dione;ethane is sourced from PubChem (CID 144756448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).