5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

C14H12N2O6S — CID 91927607

IUPAC5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
SMILESNc1cc2c3c(cccc3c1S(=O)(=O)O)C(=O)N(CCO)C2=O
InChIInChI=1S/C14H12N2O6S/c15-10-6-9-11-7(12(10)23(20,21)22)2-1-3-8(11)13(18)16(4-5-17)14(9)19/h1-3,6,17H,4-5,15H2,(H,20,21,22)
InChIKeyLKWTZVBDECUSQF-UHFFFAOYSA-N
MW336.33 g/mol
LogP0.26
Rot. Bonds3

About 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid

5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (PubChem CID 91927607) has the molecular formula C14H12N2O6S and a molecular weight of 336.33 g/mol. Its IUPAC name is 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.

Molecular Properties

Compound Name5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
PubChem CID91927607
Molecular FormulaC14H12N2O6S
Molecular Weight336.33 g/mol
Exact Mass336.04
IUPAC Name5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid
SMILESNc1cc2c3c(cccc3c1S(=O)(=O)O)C(=O)N(CCO)C2=O
InChIInChI=1S/C14H12N2O6S/c15-10-6-9-11-7(12(10)23(20,21)22)2-1-3-8(11)13(18)16(4-5-17)14(9)19/h1-3,6,17H,4-5,15H2,(H,20,21,22)
InChIKeyLKWTZVBDECUSQF-UHFFFAOYSA-N
XLogP0.26
TPSA138.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.33
LogP ≤ 50.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The IUPAC name of 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid (CID 91927607) is 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid.
What is the SMILES notation for 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The canonical SMILES for 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is Nc1cc2c3c(cccc3c1S(=O)(=O)O)C(=O)N(CCO)C2=O.
What is the InChIKey of 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
The InChIKey is LKWTZVBDECUSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O6S/c15-10-6-9-11-7(12(10)23(20,21)22)2-1-3-8(11)13(18)16(4-5-17)14(9)19/h1-3,6,17H,4-5,15H2,(H,20,21,22).
What are the key properties of 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid?
5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid has a molecular weight of 336.33 g/mol, XLogP of 0.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-(2-hydroxyethyl)-1,3-dioxobenzo[de]isoquinoline-6-sulfonic acid is sourced from PubChem (CID 91927607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).