1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione

C20H13NO4 — CID 28531

IUPAC1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione
SMILESNc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2
InChIKeyMHXFWEJMQVIWDH-UHFFFAOYSA-N
MW331.33 g/mol
LogP3.54
Rot. Bonds2

About 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione

1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione (PubChem CID 28531) has the molecular formula C20H13NO4 and a molecular weight of 331.33 g/mol. Its IUPAC name is 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione
PubChem CID28531
Molecular FormulaC20H13NO4
Molecular Weight331.33 g/mol
Exact Mass331.08
IUPAC Name1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione
SMILESNc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2
InChIKeyMHXFWEJMQVIWDH-UHFFFAOYSA-N
XLogP3.54
TPSA89.62 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.33
LogP ≤ 53.54
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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Related Compounds

Navicet Pink RF
CID 16927
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(2-phenoxyethoxy)-
CID 87107
9,10-Anthracenedione, 1-amino-2-(4-chlorophenoxy)-4-hydroxy-
CID 170716
1-Amino-2-phenoxyanthracene-9,10-dione
CID 2833773
Benzenepropanoic acid, 4-((1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy)-3-methyl-, methyl ester
CID 85441
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(4-hydroxyphenoxy)-
CID 87728
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(3-hydroxybutoxy)-
CID 102955
Acetic acid, 2-[4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]phenoxy]-, ethyl ester
CID 104131
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(4-methoxyphenoxy)-
CID 104712
9,10-Anthracenedione, 1-amino-4-hydroxy-2-[(6-hydroxyhexyl)oxy]-
CID 118617
9,10-Anthracenedione, 1-amino-4-hydroxy-2-(4-(methylthio)phenoxy)-
CID 118727
Benzenesulfonamide, 4-[(1-amino-9,10-dihydro-4-hydroxy-9,10-dioxo-2-anthracenyl)oxy]-N-(3-ethoxypropyl)-
CID 166283

Frequently Asked Questions

What is the IUPAC name of 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione?
The IUPAC name of 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione (CID 28531) is 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione.
What is the SMILES notation for 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione?
The canonical SMILES for 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione is Nc1c(Oc2ccccc2)cc(O)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione?
The InChIKey is MHXFWEJMQVIWDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13NO4/c21-18-15(25-11-6-2-1-3-7-11)10-14(22)16-17(18)20(24)13-9-5-4-8-12(13)19(16)23/h1-10,22H,21H2.
What are the key properties of 1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione?
1-amino-4-hydroxy-2-phenoxyanthracene-9,10-dione has a molecular weight of 331.33 g/mol, XLogP of 3.54, 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-phenoxyanthracene-9,10-dione is sourced from PubChem (CID 28531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).