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

C15H11NO5S — CID 12622701

IUPAC1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO5S/c1-16-13-11(22(19,20)21)7-6-10-12(13)15(18)9-5-3-2-4-8(9)14(10)17/h2-7,16H,1H3,(H,19,20,21)
InChIKeyTYGVCNOHMCQRAV-UHFFFAOYSA-N
MW317.32 g/mol
LogP1.75
Rot. Bonds2

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

1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (PubChem CID 12622701) has the molecular formula C15H11NO5S and a molecular weight of 317.32 g/mol. Its IUPAC name is 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.

Molecular Properties

Compound Name1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
PubChem CID12622701
Molecular FormulaC15H11NO5S
Molecular Weight317.32 g/mol
Exact Mass317.04
IUPAC Name1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
SMILESCNc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O
InChIInChI=1S/C15H11NO5S/c1-16-13-11(22(19,20)21)7-6-10-12(13)15(18)9-5-3-2-4-8(9)14(10)17/h2-7,16H,1H3,(H,19,20,21)
InChIKeyTYGVCNOHMCQRAV-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': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

1-anilino-9,10-dioxoanthracene-2-sulfonic acid
CID 20523512
1-(cyclohexylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 154315693
2-bromo-1-(methylamino)anthracene-9,10-dione
CID 19897935
9,10-dioxo-2-sulfoanthracene-1-carboxylic acid
CID 154171939
lithium;9,10-dioxoanthracene-1-sulfonic acid;hydride
CID 174968408
3-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 56694105
1-[3-(but-2-enoylamino)anilino]-9,10-dioxoanthracene-2-sulfonic acid
CID 174812536
4-amino-9-imino-1-(methylamino)-10-oxoanthracene-2-sulfonic acid
CID 129145165
1-amino-4-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid
CID 3904435
2-(1,1,2,2,3,3,3-heptafluoropropyl)-1-(methylamino)anthracene-9,10-dione
CID 15194746
2,4-dihydroxy-1-(methylamino)anthracene-9,10-dione
CID 21419205
CID 87729944
CID 87729944

Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The IUPAC name of 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid (CID 12622701) is 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid.
What is the SMILES notation for 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The canonical SMILES for 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is CNc1c(S(=O)(=O)O)ccc2c1C(=O)c1ccccc1C2=O.
What is the InChIKey of 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
The InChIKey is TYGVCNOHMCQRAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO5S/c1-16-13-11(22(19,20)21)7-6-10-12(13)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 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid?
1-(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 1-(methylamino)-9,10-dioxoanthracene-2-sulfonic acid is sourced from PubChem (CID 12622701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).