4,5-diamino-1-hydroxyanthracene-9,10-dione

C14H10N2O3 — CID 18510005

IUPAC4,5-diamino-1-hydroxyanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1c(N)ccc(O)c1C2=O
InChIInChI=1S/C14H10N2O3/c15-7-3-1-2-6-10(7)14(19)11-8(16)4-5-9(17)12(11)13(6)18/h1-5,17H,15-16H2
InChIKeyLIYGRFAIVXOFDE-UHFFFAOYSA-N
MW254.25 g/mol
LogP1.33
Rot. Bonds

About 4,5-diamino-1-hydroxyanthracene-9,10-dione

4,5-diamino-1-hydroxyanthracene-9,10-dione (PubChem CID 18510005) has the molecular formula C14H10N2O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 4,5-diamino-1-hydroxyanthracene-9,10-dione.

Molecular Properties

Compound Name4,5-diamino-1-hydroxyanthracene-9,10-dione
PubChem CID18510005
Molecular FormulaC14H10N2O3
Molecular Weight254.25 g/mol
Exact Mass254.07
IUPAC Name4,5-diamino-1-hydroxyanthracene-9,10-dione
SMILESNc1cccc2c1C(=O)c1c(N)ccc(O)c1C2=O
InChIInChI=1S/C14H10N2O3/c15-7-3-1-2-6-10(7)14(19)11-8(16)4-5-9(17)12(11)13(6)18/h1-5,17H,15-16H2
InChIKeyLIYGRFAIVXOFDE-UHFFFAOYSA-N
XLogP1.33
TPSA106.41 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 51.33
H-Bond Donors ≤ 53
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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Frequently Asked Questions

What is the IUPAC name of 4,5-diamino-1-hydroxyanthracene-9,10-dione?
The IUPAC name of 4,5-diamino-1-hydroxyanthracene-9,10-dione (CID 18510005) is 4,5-diamino-1-hydroxyanthracene-9,10-dione.
What is the SMILES notation for 4,5-diamino-1-hydroxyanthracene-9,10-dione?
The canonical SMILES for 4,5-diamino-1-hydroxyanthracene-9,10-dione is Nc1cccc2c1C(=O)c1c(N)ccc(O)c1C2=O.
What is the InChIKey of 4,5-diamino-1-hydroxyanthracene-9,10-dione?
The InChIKey is LIYGRFAIVXOFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O3/c15-7-3-1-2-6-10(7)14(19)11-8(16)4-5-9(17)12(11)13(6)18/h1-5,17H,15-16H2.
What are the key properties of 4,5-diamino-1-hydroxyanthracene-9,10-dione?
4,5-diamino-1-hydroxyanthracene-9,10-dione has a molecular weight of 254.25 g/mol, XLogP of 1.33, 0 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-diamino-1-hydroxyanthracene-9,10-dione is sourced from PubChem (CID 18510005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).