2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten

C15H13O3W- — CID 59920317

IUPAC2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten
SMILESCC1(C)CCC2=C(O1)c1cc[c-]cc1C(=O)C2=O.[W]
InChIInChI=1S/C15H13O3.W/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;/h4-6H,7-8H2,1-2H3;/q-1;
InChIKeyGSZZZFRKVGSVDK-UHFFFAOYSA-N
MW425.11 g/mol
LogP2.55
Rot. Bonds

About 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten

2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten (PubChem CID 59920317) has the molecular formula C15H13O3W- and a molecular weight of 425.11 g/mol. Its IUPAC name is 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten.

Molecular Properties

Compound Name2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten
PubChem CID59920317
Molecular FormulaC15H13O3W-
Molecular Weight425.11 g/mol
Exact Mass425.04
IUPAC Name2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten
SMILESCC1(C)CCC2=C(O1)c1cc[c-]cc1C(=O)C2=O.[W]
InChIInChI=1S/C15H13O3.W/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;/h4-6H,7-8H2,1-2H3;/q-1;
InChIKeyGSZZZFRKVGSVDK-UHFFFAOYSA-N
XLogP2.55
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.11
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten?
The IUPAC name of 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten (CID 59920317) is 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten.
What is the SMILES notation for 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten?
The canonical SMILES for 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten is CC1(C)CCC2=C(O1)c1cc[c-]cc1C(=O)C2=O.[W].
What is the InChIKey of 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten?
The InChIKey is GSZZZFRKVGSVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13O3.W/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15;/h4-6H,7-8H2,1-2H3;/q-1;.
What are the key properties of 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten?
2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten has a molecular weight of 425.11 g/mol, XLogP of 2.55, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4,8-dihydro-3H-benzo[h]chromen-8-ide-5,6-dione;tungsten is sourced from PubChem (CID 59920317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).