3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione

C15H12O3 — CID 11564963

IUPAC3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione
SMILESC=C1OC2=C(C(=O)C(=O)c3ccccc32)C1(C)C
InChIInChI=1S/C15H12O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-7H,1H2,2-3H3
InChIKeySWQIRQIAZZXRIJ-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.73
Rot. Bonds

About 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione

3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione (PubChem CID 11564963) has the molecular formula C15H12O3 and a molecular weight of 240.26 g/mol. Its IUPAC name is 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione.

Molecular Properties

Compound Name3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione
PubChem CID11564963
Molecular FormulaC15H12O3
Molecular Weight240.26 g/mol
Exact Mass240.08
IUPAC Name3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione
SMILESC=C1OC2=C(C(=O)C(=O)c3ccccc32)C1(C)C
InChIInChI=1S/C15H12O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-7H,1H2,2-3H3
InChIKeySWQIRQIAZZXRIJ-UHFFFAOYSA-N
XLogP2.73
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.73
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Butylphthalide
CID 61361
Beta-Lapachone
CID 3885
Cryptotanshinone
CID 160254
Butylidenephthalide
CID 5352899
Xyloidone
CID 72734
Npc216413
CID 3884
Propylidenephthalide
CID 28500
3-Propylidene-1(3H)-isobenzofuranone
CID 6259976
Phthiocol
CID 10221
1,6,6-Trimethyl-1,2,6,7,8,9-hexahydrophenanthro(1,2-b)furan-10,11-dione
CID 496348
Mansonone F
CID 94304
1(3H)-Isobenzofuranone, 3-butylidene-
CID 62368

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione?
The IUPAC name of 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione (CID 11564963) is 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione.
What is the SMILES notation for 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione?
The canonical SMILES for 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione is C=C1OC2=C(C(=O)C(=O)c3ccccc32)C1(C)C.
What is the InChIKey of 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione?
The InChIKey is SWQIRQIAZZXRIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12O3/c1-8-15(2,3)11-13(17)12(16)9-6-4-5-7-10(9)14(11)18-8/h4-7H,1H2,2-3H3.
What are the key properties of 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione?
3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione has a molecular weight of 240.26 g/mol, XLogP of 2.73, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-2-methylidenebenzo[g][1]benzofuran-4,5-dione is sourced from PubChem (CID 11564963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).