4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione

C21H15NO3 — CID 118257596

IUPAC4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione
SMILESCc1ccc(NC2=C(O)c3cc4ccccc4cc3C(=O)C2=O)cc1
InChIInChI=1S/C21H15NO3/c1-12-6-8-15(9-7-12)22-18-19(23)16-10-13-4-2-3-5-14(13)11-17(16)20(24)21(18)25/h2-11,22-23H,1H3
InChIKeySVZMLNSVDMIPHB-UHFFFAOYSA-N
MW329.36 g/mol
LogP4.25
Rot. Bonds2

About 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione

4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione (PubChem CID 118257596) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione.

Molecular Properties

Compound Name4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione
PubChem CID118257596
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione
SMILESCc1ccc(NC2=C(O)c3cc4ccccc4cc3C(=O)C2=O)cc1
InChIInChI=1S/C21H15NO3/c1-12-6-8-15(9-7-12)22-18-19(23)16-10-13-4-2-3-5-14(13)11-17(16)20(24)21(18)25/h2-11,22-23H,1H3
InChIKeySVZMLNSVDMIPHB-UHFFFAOYSA-N
XLogP4.25
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 ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

4-methyl-N-(4-methylphenyl)aniline;naphthalene
CID 174486958
ethane;pentacene-6,13-dione
CID 91293848
2-(3,5-dimethylpyridin-1-ium-1-yl)-3-(4-methylanilino)naphthalene-1,4-dione iodide
CID 19209307
1,2,3,4-tetramethylpentacene-6,13-dione
CID 141286138
heptacene-7,16-dione
CID 44720481
1-(9,10-dioxoanthracen-2-yl)-3-(4-methylphenyl)thiourea
CID 118133668
3-(4-methylanilino)-2H-isoquinolin-1-one
CID 5130755
2-(3-fluorophenyl)-1-hydroxycyclopenta[b]naphthalen-3-one
CID 134090389
N-[4-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]phenyl]naphthalene-2-carboxamide
CID 18566649
anthracene-9,10-dione;2-methylanthracene
CID 159482173
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
CID 658410
N-(9,10-dioxoanthracen-2-yl)-2-(4-methylphenyl)sulfanylacetamide
CID 7545109

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione?
The IUPAC name of 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione (CID 118257596) is 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione.
What is the SMILES notation for 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione?
The canonical SMILES for 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione is Cc1ccc(NC2=C(O)c3cc4ccccc4cc3C(=O)C2=O)cc1.
What is the InChIKey of 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione?
The InChIKey is SVZMLNSVDMIPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-12-6-8-15(9-7-12)22-18-19(23)16-10-13-4-2-3-5-14(13)11-17(16)20(24)21(18)25/h2-11,22-23H,1H3.
What are the key properties of 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione?
4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione has a molecular weight of 329.36 g/mol, XLogP of 4.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-(4-methylanilino)anthracene-1,2-dione is sourced from PubChem (CID 118257596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).