1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione

C21H15NO3 — CID 6680

IUPAC1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3
InChIKeyLJFWQNJLLOFIJK-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.22
Rot. Bonds2

About 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione

1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione (PubChem CID 6680) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
PubChem CID6680
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1
InChIInChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3
InChIKeyLJFWQNJLLOFIJK-UHFFFAOYSA-N
XLogP4.22
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-Amino-4-hydroxyanthraquinone
CID 8323
1,8-Diamino-4,5-dihydroxyanthraquinone
CID 31419
3-hydroxy-N-1-naphthyl-2-naphthamide
CID 67241
1,5-Diamino-4,8-dihydroxyanthraquinone
CID 67351
Disperse blue 27
CID 5360487
C.I. Acid Violet 43
CID 23669622
Anthonaphthol SW
CID 67276
Disperse Blue 35
CID 83683
Disperse Blue 26
CID 19729
1-Hydroxy-4-anilinoanthraquinone
CID 88001
Sudan Green
CID 327052
Benzamide, N,N'-(9,10-dihydro-4-hydroxy-9,10-dioxo-1,5-anthracenediyl)bis-
CID 96484

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione (CID 6680) is 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione is Cc1ccc(Nc2ccc(O)c3c2C(=O)c2ccccc2C3=O)cc1.
What is the InChIKey of 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
The InChIKey is LJFWQNJLLOFIJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-12-6-8-13(9-7-12)22-16-10-11-17(23)19-18(16)20(24)14-4-2-3-5-15(14)21(19)25/h2-11,22-23H,1H3.
What are the key properties of 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione?
1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione has a molecular weight of 329.36 g/mol, XLogP of 4.22, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 6680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).