4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione

C17H12O3 — CID 869160

IUPAC4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione
SMILESCc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,18H,1H3
InChIKeyUAJLTTZJLXYUHX-UHFFFAOYSA-N
MW264.28 g/mol
LogP3.19
Rot. Bonds1

About 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione

4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione (PubChem CID 869160) has the molecular formula C17H12O3 and a molecular weight of 264.28 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione
PubChem CID869160
Molecular FormulaC17H12O3
Molecular Weight264.28 g/mol
Exact Mass264.08
IUPAC Name4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione
SMILESCc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1
InChIInChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,18H,1H3
InChIKeyUAJLTTZJLXYUHX-UHFFFAOYSA-N
XLogP3.19
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 ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione (CID 869160) is 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione is Cc1ccc(C2=C(O)c3ccccc3C(=O)C2=O)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione?
The InChIKey is UAJLTTZJLXYUHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12O3/c1-10-6-8-11(9-7-10)14-15(18)12-4-2-3-5-13(12)16(19)17(14)20/h2-9,18H,1H3.
What are the key properties of 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione?
4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione has a molecular weight of 264.28 g/mol, XLogP of 3.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methylphenyl)naphthalene-1,2-dione is sourced from PubChem (CID 869160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).