2-(dimethoxymethyl)naphthalene-1,4-dione

C13H12O4 — CID 139943510

IUPAC2-(dimethoxymethyl)naphthalene-1,4-dione
SMILESCOC(OC)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-16-13(17-2)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-7,13H,1-2H3
InChIKeyNKCBCFXTMDBSBW-UHFFFAOYSA-N
MW232.24 g/mol
LogP1.61
Rot. Bonds3

About 2-(dimethoxymethyl)naphthalene-1,4-dione

2-(dimethoxymethyl)naphthalene-1,4-dione (PubChem CID 139943510) has the molecular formula C13H12O4 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(dimethoxymethyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(dimethoxymethyl)naphthalene-1,4-dione
PubChem CID139943510
Molecular FormulaC13H12O4
Molecular Weight232.24 g/mol
Exact Mass232.07
IUPAC Name2-(dimethoxymethyl)naphthalene-1,4-dione
SMILESCOC(OC)C1=CC(=O)c2ccccc2C1=O
InChIInChI=1S/C13H12O4/c1-16-13(17-2)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-7,13H,1-2H3
InChIKeyNKCBCFXTMDBSBW-UHFFFAOYSA-N
XLogP1.61
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(dimethoxymethyl)naphthalene-1,4-dione?
The IUPAC name of 2-(dimethoxymethyl)naphthalene-1,4-dione (CID 139943510) is 2-(dimethoxymethyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(dimethoxymethyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(dimethoxymethyl)naphthalene-1,4-dione is COC(OC)C1=CC(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(dimethoxymethyl)naphthalene-1,4-dione?
The InChIKey is NKCBCFXTMDBSBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O4/c1-16-13(17-2)10-7-11(14)8-5-3-4-6-9(8)12(10)15/h3-7,13H,1-2H3.
What are the key properties of 2-(dimethoxymethyl)naphthalene-1,4-dione?
2-(dimethoxymethyl)naphthalene-1,4-dione has a molecular weight of 232.24 g/mol, XLogP of 1.61, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethoxymethyl)naphthalene-1,4-dione is sourced from PubChem (CID 139943510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).