2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione

C17H13NO4 — CID 937638

IUPAC2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-17-14(18-10-6-8-11(19)9-7-10)15(20)12-4-2-3-5-13(12)16(17)21/h2-9,18-19H,1H3
InChIKeyBMAYEIGETIZYBV-UHFFFAOYSA-N
MW295.29 g/mol
LogP2.74
Rot. Bonds3

About 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione

2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione (PubChem CID 937638) has the molecular formula C17H13NO4 and a molecular weight of 295.29 g/mol. Its IUPAC name is 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione.

Molecular Properties

Compound Name2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione
PubChem CID937638
Molecular FormulaC17H13NO4
Molecular Weight295.29 g/mol
Exact Mass295.08
IUPAC Name2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione
SMILESCOC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H13NO4/c1-22-17-14(18-10-6-8-11(19)9-7-10)15(20)12-4-2-3-5-13(12)16(17)21/h2-9,18-19H,1H3
InChIKeyBMAYEIGETIZYBV-UHFFFAOYSA-N
XLogP2.74
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.29
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione?
The IUPAC name of 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione (CID 937638) is 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione.
What is the SMILES notation for 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione?
The canonical SMILES for 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione is COC1=C(Nc2ccc(O)cc2)C(=O)c2ccccc2C1=O.
What is the InChIKey of 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione?
The InChIKey is BMAYEIGETIZYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13NO4/c1-22-17-14(18-10-6-8-11(19)9-7-10)15(20)12-4-2-3-5-13(12)16(17)21/h2-9,18-19H,1H3.
What are the key properties of 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione?
2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione has a molecular weight of 295.29 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxyanilino)-3-methoxynaphthalene-1,4-dione is sourced from PubChem (CID 937638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).