2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione

C16H12O3 — CID 15674859

IUPAC2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione
SMILESCC1=C(C)C(=O)C2=C(C#CCCCC(=O)C#C2)C1=O
InChIInChI=1S/C16H12O3/c1-10-11(2)16(19)14-9-8-12(17)6-4-3-5-7-13(14)15(10)18/h3-4,6H2,1-2H3
InChIKeyPYVVWZSOXRJMQI-UHFFFAOYSA-N
MW252.27 g/mol
LogP1.53
Rot. Bonds

About 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione

2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione (PubChem CID 15674859) has the molecular formula C16H12O3 and a molecular weight of 252.27 g/mol. Its IUPAC name is 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione.

Molecular Properties

Compound Name2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione
PubChem CID15674859
Molecular FormulaC16H12O3
Molecular Weight252.27 g/mol
Exact Mass252.08
IUPAC Name2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione
SMILESCC1=C(C)C(=O)C2=C(C#CCCCC(=O)C#C2)C1=O
InChIInChI=1S/C16H12O3/c1-10-11(2)16(19)14-9-8-12(17)6-4-3-5-7-13(14)15(10)18/h3-4,6H2,1-2H3
InChIKeyPYVVWZSOXRJMQI-UHFFFAOYSA-N
XLogP1.53
TPSA51.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 51.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione?
The IUPAC name of 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione (CID 15674859) is 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione.
What is the SMILES notation for 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione?
The canonical SMILES for 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione is CC1=C(C)C(=O)C2=C(C#CCCCC(=O)C#C2)C1=O.
What is the InChIKey of 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione?
The InChIKey is PYVVWZSOXRJMQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12O3/c1-10-11(2)16(19)14-9-8-12(17)6-4-3-5-7-13(14)15(10)18/h3-4,6H2,1-2H3.
What are the key properties of 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione?
2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione has a molecular weight of 252.27 g/mol, XLogP of 1.53, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5,6,11,12-tetradehydro-9,10-dihydro-8H-benzo[10]annulene-1,4,7-trione is sourced from PubChem (CID 15674859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).