1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

C18H14O3 — CID 5316743

IUPAC1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIInChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3
InChIKeyHARGZZNYNSYSGJ-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.29
Rot. Bonds

About 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione

1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione (PubChem CID 5316743) has the molecular formula C18H14O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione.

Molecular Properties

Compound Name1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
PubChem CID5316743
Molecular FormulaC18H14O3
Molecular Weight278.31 g/mol
Exact Mass278.09
IUPAC Name1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione
SMILESCc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1
InChIInChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3
InChIKeyHARGZZNYNSYSGJ-UHFFFAOYSA-N
XLogP3.29
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.29
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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Frequently Asked Questions

What is the IUPAC name of 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The IUPAC name of 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione (CID 5316743) is 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione.
What is the SMILES notation for 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The canonical SMILES for 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione is Cc1cccc2c3c(ccc12)C1=C(C(=O)C3=O)C(C)CO1.
What is the InChIKey of 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione?
The InChIKey is HARGZZNYNSYSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14O3/c1-9-4-3-5-12-11(9)6-7-13-15(12)17(20)16(19)14-10(2)8-21-18(13)14/h3-7,10H,8H2,1-2H3.
What are the key properties of 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione?
1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione has a molecular weight of 278.31 g/mol, XLogP of 3.29, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,6-dimethyl-1,2-dihydronaphtho[1,2-g][1]benzofuran-10,11-dione is sourced from PubChem (CID 5316743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).