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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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).