1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid

C15H12N2O5S — CID 3904435

IUPAC1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H12N2O5S/c1-17-9-6-10(23(20,21)22)13(16)12-11(9)14(18)7-4-2-3-5-8(7)15(12)19/h2-6,17H,16H2,1H3,(H,20,21,22)
InChIKeyVXBXATQWJSKUFF-UHFFFAOYSA-N
MW332.34 g/mol
LogP1.33
Rot. Bonds2

About 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid

1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 3904435) has the molecular formula C15H12N2O5S and a molecular weight of 332.34 g/mol. Its IUPAC name is 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID3904435
Molecular FormulaC15H12N2O5S
Molecular Weight332.34 g/mol
Exact Mass332.05
IUPAC Name1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H12N2O5S/c1-17-9-6-10(23(20,21)22)13(16)12-11(9)14(18)7-4-2-3-5-8(7)15(12)19/h2-6,17H,16H2,1H3,(H,20,21,22)
InChIKeyVXBXATQWJSKUFF-UHFFFAOYSA-N
XLogP1.33
TPSA126.56 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.34
LogP ≤ 51.33
H-Bond Donors ≤ 53
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': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 3904435) is 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is CNc1cc(S(=O)(=O)O)c(N)c2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is VXBXATQWJSKUFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S/c1-17-9-6-10(23(20,21)22)13(16)12-11(9)14(18)7-4-2-3-5-8(7)15(12)19/h2-6,17H,16H2,1H3,(H,20,21,22).
What are the key properties of 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 332.34 g/mol, XLogP of 1.33, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 3904435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).