2,3-dimethylnaphthalene-1,4-dione

C12H10O2 — CID 16615

IUPAC2,3-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
InChIKeyLGFDNUSAWCHVJN-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.40
Rot. Bonds

About 2,3-dimethylnaphthalene-1,4-dione

2,3-dimethylnaphthalene-1,4-dione (PubChem CID 16615) has the molecular formula C12H10O2 and a molecular weight of 186.21 g/mol. Its IUPAC name is 2,3-dimethylnaphthalene-1,4-dione.

Molecular Properties

Compound Name2,3-dimethylnaphthalene-1,4-dione
PubChem CID16615
Molecular FormulaC12H10O2
Molecular Weight186.21 g/mol
Exact Mass186.07
IUPAC Name2,3-dimethylnaphthalene-1,4-dione
SMILESCC1=C(C)C(=O)c2ccccc2C1=O
InChIInChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3
InChIKeyLGFDNUSAWCHVJN-UHFFFAOYSA-N
XLogP2.40
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1,4-Naphthoquinone
CID 8530
Benzophenone
CID 3102
Menadione
CID 4055
Acetophenone
CID 7410
Phylloquinone
CID 5284607
Anthraquinone
CID 6780
Phthalaldehyde
CID 4807
Vitamin K
CID 5280483
1,2-Naphthoquinone
CID 10667
Menatetrenone
CID 5282367
Phenindione
CID 4760
9,10-Phenanthrenedione
CID 6763

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylnaphthalene-1,4-dione?
The IUPAC name of 2,3-dimethylnaphthalene-1,4-dione (CID 16615) is 2,3-dimethylnaphthalene-1,4-dione.
What is the SMILES notation for 2,3-dimethylnaphthalene-1,4-dione?
The canonical SMILES for 2,3-dimethylnaphthalene-1,4-dione is CC1=C(C)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2,3-dimethylnaphthalene-1,4-dione?
The InChIKey is LGFDNUSAWCHVJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2/c1-7-8(2)12(14)10-6-4-3-5-9(10)11(7)13/h3-6H,1-2H3.
What are the key properties of 2,3-dimethylnaphthalene-1,4-dione?
2,3-dimethylnaphthalene-1,4-dione has a molecular weight of 186.21 g/mol, XLogP of 2.40, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylnaphthalene-1,4-dione is sourced from PubChem (CID 16615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).