1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione

C21H16N2O4 — CID 23591709

IUPAC1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione
SMILESCc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1
InChIInChI=1S/C21H16N2O4/c1-9-2-4-10(5-3-9)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3
InChIKeyGWIOMRQWBXWCNP-UHFFFAOYSA-N
MW360.37 g/mol
LogP3.01
Rot. Bonds1

About 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione

1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione (PubChem CID 23591709) has the molecular formula C21H16N2O4 and a molecular weight of 360.37 g/mol. Its IUPAC name is 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione.

Molecular Properties

Compound Name1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione
PubChem CID23591709
Molecular FormulaC21H16N2O4
Molecular Weight360.37 g/mol
Exact Mass360.11
IUPAC Name1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione
SMILESCc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1
InChIInChI=1S/C21H16N2O4/c1-9-2-4-10(5-3-9)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3
InChIKeyGWIOMRQWBXWCNP-UHFFFAOYSA-N
XLogP3.01
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.37
LogP ≤ 53.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione?
The IUPAC name of 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione (CID 23591709) is 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione.
What is the SMILES notation for 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione?
The canonical SMILES for 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione is Cc1ccc(-c2cc(O)c3c(c2N)C(=O)c2c(O)ccc(N)c2C3=O)cc1.
What is the InChIKey of 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione?
The InChIKey is GWIOMRQWBXWCNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O4/c1-9-2-4-10(5-3-9)11-8-14(25)17-18(19(11)23)21(27)16-13(24)7-6-12(22)15(16)20(17)26/h2-8,24-25H,22-23H2,1H3.
What are the key properties of 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione?
1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione has a molecular weight of 360.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-4,8-dihydroxy-2-(4-methylphenyl)anthracene-9,10-dione is sourced from PubChem (CID 23591709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).