2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione

C17H12O3 — CID 164610153

IUPAC2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
SMILESCc1ccc(C2=CC(=O)c3ccccc3C2=O)c(O)c1
InChIInChI=1S/C17H12O3/c1-10-6-7-12(15(18)8-10)14-9-16(19)11-4-2-3-5-13(11)17(14)20/h2-9,18H,1H3
InChIKeyJUKLUSUQXMMMJX-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.16
Rot. Bonds1

About 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione

2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione (PubChem CID 164610153) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione.

Molecular Properties

Compound Name2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
PubChem CID164610153
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione
SMILESCc1ccc(C2=CC(=O)c3ccccc3C2=O)c(O)c1
InChIInChI=1S/C17H12O3/c1-10-6-7-12(15(18)8-10)14-9-16(19)11-4-2-3-5-13(11)17(14)20/h2-9,18H,1H3
InChIKeyJUKLUSUQXMMMJX-UHFFFAOYSA-N
XLogP3.16
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 53.16
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 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione?
The IUPAC name of 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione (CID 164610153) is 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione.
What is the SMILES notation for 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione?
The canonical SMILES for 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione is Cc1ccc(C2=CC(=O)c3ccccc3C2=O)c(O)c1.
What is the InChIKey of 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione?
The InChIKey is JUKLUSUQXMMMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c1-10-6-7-12(15(18)8-10)14-9-16(19)11-4-2-3-5-13(11)17(14)20/h2-9,18H,1H3.
What are the key properties of 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione?
2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione has a molecular weight of 264.28 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-hydroxy-4-methylphenyl)naphthalene-1,4-dione is sourced from PubChem (CID 164610153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).