2-(2H-quinolin-1-yl)acetic acid;sulfuric acid

C11H13NO6S — CID 175129650

IUPAC2-(2H-quinolin-1-yl)acetic acid;sulfuric acid
SMILESO=C(O)CN1CC=Cc2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C11H11NO2.H2O4S/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)12;1-5(2,3)4/h1-6H,7-8H2,(H,13,14);(H2,1,2,3,4)
InChIKeyXGPLDOJFVMWPRY-UHFFFAOYSA-N
MW287.29 g/mol
LogP0.95
Rot. Bonds2

About 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid

2-(2H-quinolin-1-yl)acetic acid;sulfuric acid (PubChem CID 175129650) has the molecular formula C11H13NO6S and a molecular weight of 287.29 g/mol. Its IUPAC name is 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid.

Molecular Properties

Compound Name2-(2H-quinolin-1-yl)acetic acid;sulfuric acid
PubChem CID175129650
Molecular FormulaC11H13NO6S
Molecular Weight287.29 g/mol
Exact Mass287.05
IUPAC Name2-(2H-quinolin-1-yl)acetic acid;sulfuric acid
SMILESO=C(O)CN1CC=Cc2ccccc21.O=S(=O)(O)O
InChIInChI=1S/C11H11NO2.H2O4S/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)12;1-5(2,3)4/h1-6H,7-8H2,(H,13,14);(H2,1,2,3,4)
InChIKeyXGPLDOJFVMWPRY-UHFFFAOYSA-N
XLogP0.95
TPSA115.14 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.29
LogP ≤ 50.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid?
The IUPAC name of 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid (CID 175129650) is 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid.
What is the SMILES notation for 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid?
The canonical SMILES for 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid is O=C(O)CN1CC=Cc2ccccc21.O=S(=O)(O)O.
What is the InChIKey of 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid?
The InChIKey is XGPLDOJFVMWPRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO2.H2O4S/c13-11(14)8-12-7-3-5-9-4-1-2-6-10(9)12;1-5(2,3)4/h1-6H,7-8H2,(H,13,14);(H2,1,2,3,4).
What are the key properties of 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid?
2-(2H-quinolin-1-yl)acetic acid;sulfuric acid has a molecular weight of 287.29 g/mol, XLogP of 0.95, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-quinolin-1-yl)acetic acid;sulfuric acid is sourced from PubChem (CID 175129650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).