3,6,7-trimethylnaphthalene-1,2-dione

C13H12O2 — CID 45092899

IUPAC3,6,7-trimethylnaphthalene-1,2-dione
SMILESCC1=Cc2cc(C)c(C)cc2C(=O)C1=O
InChIInChI=1S/C13H12O2/c1-7-4-10-5-9(3)12(14)13(15)11(10)6-8(7)2/h4-6H,1-3H3
InChIKeyCFFIUMWXPHMNSK-UHFFFAOYSA-N
MW200.24 g/mol
LogP2.47
Rot. Bonds

About 3,6,7-trimethylnaphthalene-1,2-dione

3,6,7-trimethylnaphthalene-1,2-dione (PubChem CID 45092899) has the molecular formula C13H12O2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 3,6,7-trimethylnaphthalene-1,2-dione.

Molecular Properties

Compound Name3,6,7-trimethylnaphthalene-1,2-dione
PubChem CID45092899
Molecular FormulaC13H12O2
Molecular Weight200.24 g/mol
Exact Mass200.08
IUPAC Name3,6,7-trimethylnaphthalene-1,2-dione
SMILESCC1=Cc2cc(C)c(C)cc2C(=O)C1=O
InChIInChI=1S/C13H12O2/c1-7-4-10-5-9(3)12(14)13(15)11(10)6-8(7)2/h4-6H,1-3H3
InChIKeyCFFIUMWXPHMNSK-UHFFFAOYSA-N
XLogP2.47
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3,6,7-trimethylnaphthalene-1,2-dione?
The IUPAC name of 3,6,7-trimethylnaphthalene-1,2-dione (CID 45092899) is 3,6,7-trimethylnaphthalene-1,2-dione.
What is the SMILES notation for 3,6,7-trimethylnaphthalene-1,2-dione?
The canonical SMILES for 3,6,7-trimethylnaphthalene-1,2-dione is CC1=Cc2cc(C)c(C)cc2C(=O)C1=O.
What is the InChIKey of 3,6,7-trimethylnaphthalene-1,2-dione?
The InChIKey is CFFIUMWXPHMNSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O2/c1-7-4-10-5-9(3)12(14)13(15)11(10)6-8(7)2/h4-6H,1-3H3.
What are the key properties of 3,6,7-trimethylnaphthalene-1,2-dione?
3,6,7-trimethylnaphthalene-1,2-dione has a molecular weight of 200.24 g/mol, XLogP of 2.47, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6,7-trimethylnaphthalene-1,2-dione is sourced from PubChem (CID 45092899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).