1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid

C14H10N2O8S2 — CID 11036740

IUPAC1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid
SMILESNc1c2c(c(N)c(S(=O)(=O)O)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10N2O8S2/c15-9-7-8(12(18)6-4-2-1-3-5(6)11(7)17)10(16)14(26(22,23)24)13(9)25(19,20)21/h1-4H,15-16H2,(H,19,20,21)(H,22,23,24)
InChIKeyVZXITARXQRMVGJ-UHFFFAOYSA-N
MW398.37 g/mol
LogP0.12
Rot. Bonds2

About 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid

1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid (PubChem CID 11036740) has the molecular formula C14H10N2O8S2 and a molecular weight of 398.37 g/mol. Its IUPAC name is 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid.

Molecular Properties

Compound Name1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid
PubChem CID11036740
Molecular FormulaC14H10N2O8S2
Molecular Weight398.37 g/mol
Exact Mass397.99
IUPAC Name1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid
SMILESNc1c2c(c(N)c(S(=O)(=O)O)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C14H10N2O8S2/c15-9-7-8(12(18)6-4-2-1-3-5(6)11(7)17)10(16)14(26(22,23)24)13(9)25(19,20)21/h1-4H,15-16H2,(H,19,20,21)(H,22,23,24)
InChIKeyVZXITARXQRMVGJ-UHFFFAOYSA-N
XLogP0.12
TPSA194.92 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.37
LogP ≤ 50.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid?
The IUPAC name of 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid (CID 11036740) is 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid.
What is the SMILES notation for 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid?
The canonical SMILES for 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid is Nc1c2c(c(N)c(S(=O)(=O)O)c1S(=O)(=O)O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid?
The InChIKey is VZXITARXQRMVGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N2O8S2/c15-9-7-8(12(18)6-4-2-1-3-5(6)11(7)17)10(16)14(26(22,23)24)13(9)25(19,20)21/h1-4H,15-16H2,(H,19,20,21)(H,22,23,24).
What are the key properties of 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid?
1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid has a molecular weight of 398.37 g/mol, XLogP of 0.12, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-diamino-9,10-dioxoanthracene-2,3-disulfonic acid is sourced from PubChem (CID 11036740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).