3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid

C15H11NO5S — CID 56694105

IUPAC3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1cc2c(cc1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO5S/c1-16-12-6-10-11(7-13(12)22(19,20)21)15(18)9-5-3-2-4-8(9)14(10)17/h2-7,16H,1H3,(H,19,20,21)
InChIKeyNQHZCWNLIPPORN-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.75
Rot. Bonds2

About 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid

3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 56694105) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID56694105
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1cc2c(cc1S(=O)(=O)O)C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO5S/c1-16-12-6-10-11(7-13(12)22(19,20)21)15(18)9-5-3-2-4-8(9)14(10)17/h2-7,16H,1H3,(H,19,20,21)
InChIKeyNQHZCWNLIPPORN-UHFFFAOYSA-N
XLogP1.75
TPSA100.54 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.32
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
sodium;bis(3-hydroxy-9,10-dioxoanthracene-2-sulfonic acid);hydrate
CID 126456623
1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 12622701
sodium 1-hydroxy-9,10-dioxo-3-sulfoanthracen-2-olate
CID 78582561
2-[[4-(methylamino)-9,10-dioxoanthracen-1-yl]amino]ethanesulfonic acid
CID 135183157
9,10-dioxoanthracene-2-sulfonic acid;hydrate
CID 87345179
2-[[9,10-dioxo-4-(2-sulfoanilino)anthracen-1-yl]amino]-5-methylbenzenesulfonic acid
CID 121242115
sodium;anthracene-9,10-dione;hydride;sulfuric acid
CID 173166702
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid
CID 129145165
2,3-dihydroxyanthracene-9,10-dione
CID 11031986
5-(methylamino)naphthalene-1,3-disulfonic acid
CID 20626794

Frequently Asked Questions

What is the IUPAC name of 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 56694105) is 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is CNc1cc2c(cc1S(=O)(=O)O)C(=O)c1ccccc1C2=O.
What is the InChIKey of 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is NQHZCWNLIPPORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-16-12-6-10-11(7-13(12)22(19,20)21)15(18)9-5-3-2-4-8(9)14(10)17/h2-7,16H,1H3,(H,19,20,21).
What are the key properties of 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid has a molecular weight of 317.32 g/mol, XLogP of 1.75, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 56694105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).