1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride

C14H11ClN2O4 — CID 68949562

IUPAC1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
SMILESCl.Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChIInChI=1S/C14H10N2O4.ClH/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20;/h1-4,17-18H,15-16H2;1H
InChIKeyIHBQSBIGFDIVFZ-UHFFFAOYSA-N
MW306.70 g/mol
LogP1.46
Rot. Bonds

About 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride

1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride (PubChem CID 68949562) has the molecular formula C14H11ClN2O4 and a molecular weight of 306.70 g/mol. Its IUPAC name is 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride.

Molecular Properties

Compound Name1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
PubChem CID68949562
Molecular FormulaC14H11ClN2O4
Molecular Weight306.70 g/mol
Exact Mass306.04
IUPAC Name1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride
SMILESCl.Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O
InChIInChI=1S/C14H10N2O4.ClH/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20;/h1-4,17-18H,15-16H2;1H
InChIKeyIHBQSBIGFDIVFZ-UHFFFAOYSA-N
XLogP1.46
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.70
LogP ≤ 51.46
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-dihydroxyanthracene-9,10-dione;hydrochloride?
The IUPAC name of 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride (CID 68949562) is 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride.
What is the SMILES notation for 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride?
The canonical SMILES for 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride is Cl.Nc1ccc(O)c2c1C(=O)c1c(O)ccc(N)c1C2=O.
What is the InChIKey of 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride?
The InChIKey is IHBQSBIGFDIVFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O4.ClH/c15-5-1-3-7(17)11-9(5)13(19)12-8(18)4-2-6(16)10(12)14(11)20;/h1-4,17-18H,15-16H2;1H.
What are the key properties of 1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride?
1,5-diamino-4,8-dihydroxyanthracene-9,10-dione;hydrochloride has a molecular weight of 306.70 g/mol, XLogP of 1.46, 0 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-dihydroxyanthracene-9,10-dione;hydrochloride is sourced from PubChem (CID 68949562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).