1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione

C21H15NO4 — CID 19089713

IUPAC1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
SMILESCc1cccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H15NO4/c1-11-5-4-6-12(9-11)26-16-10-15(23)17-18(19(16)22)21(25)14-8-3-2-7-13(14)20(17)24/h2-10,23H,22H2,1H3
InChIKeyJYHMEQDEORLBAZ-UHFFFAOYSA-N
MW345.35 g/mol
LogP3.85
Rot. Bonds2

About 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione

1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione (PubChem CID 19089713) has the molecular formula C21H15NO4 and a molecular weight of 345.35 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
PubChem CID19089713
Molecular FormulaC21H15NO4
Molecular Weight345.35 g/mol
Exact Mass345.10
IUPAC Name1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione
SMILESCc1cccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)c1
InChIInChI=1S/C21H15NO4/c1-11-5-4-6-12(9-11)26-16-10-15(23)17-18(19(16)22)21(25)14-8-3-2-7-13(14)20(17)24/h2-10,23H,22H2,1H3
InChIKeyJYHMEQDEORLBAZ-UHFFFAOYSA-N
XLogP3.85
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione (CID 19089713) is 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione is Cc1cccc(Oc2cc(O)c3c(c2N)C(=O)c2ccccc2C3=O)c1.
What is the InChIKey of 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione?
The InChIKey is JYHMEQDEORLBAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO4/c1-11-5-4-6-12(9-11)26-16-10-15(23)17-18(19(16)22)21(25)14-8-3-2-7-13(14)20(17)24/h2-10,23H,22H2,1H3.
What are the key properties of 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione?
1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione has a molecular weight of 345.35 g/mol, XLogP of 3.85, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-hydroxy-2-(3-methylphenoxy)anthracene-9,10-dione is sourced from PubChem (CID 19089713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).