7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione

C12H10O3 — CID 11820154

IUPAC7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccc(CO)cc2C1=O
InChIInChI=1S/C12H10O3/c1-7-4-11(14)9-3-2-8(6-13)5-10(9)12(7)15/h2-5,13H,6H2,1H3
InChIKeyXJPXMQYKZCXRCW-UHFFFAOYSA-N
MW202.21 g/mol
LogP1.50
Rot. Bonds1

About 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione

7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione (PubChem CID 11820154) has the molecular formula C12H10O3 and a molecular weight of 202.21 g/mol. Its IUPAC name is 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione.

Molecular Properties

Compound Name7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione
PubChem CID11820154
Molecular FormulaC12H10O3
Molecular Weight202.21 g/mol
Exact Mass202.06
IUPAC Name7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione
SMILESCC1=CC(=O)c2ccc(CO)cc2C1=O
InChIInChI=1S/C12H10O3/c1-7-4-11(14)9-3-2-8(6-13)5-10(9)12(7)15/h2-5,13H,6H2,1H3
InChIKeyXJPXMQYKZCXRCW-UHFFFAOYSA-N
XLogP1.50
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500202.21
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione?
The IUPAC name of 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione (CID 11820154) is 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione.
What is the SMILES notation for 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione?
The canonical SMILES for 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione is CC1=CC(=O)c2ccc(CO)cc2C1=O.
What is the InChIKey of 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione?
The InChIKey is XJPXMQYKZCXRCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O3/c1-7-4-11(14)9-3-2-8(6-13)5-10(9)12(7)15/h2-5,13H,6H2,1H3.
What are the key properties of 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione?
7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione has a molecular weight of 202.21 g/mol, XLogP of 1.50, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(hydroxymethyl)-2-methylnaphthalene-1,4-dione is sourced from PubChem (CID 11820154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).