2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid

C12H10N2O8S — CID 163041158

IUPAC2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1
InChIInChI=1S/C12H10N2O8S/c15-8-4-7(12(18)13-5-10(16)17)14-11-6(8)2-1-3-9(11)22-23(19,20)21/h1-4H,5H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20,21)
InChIKeyQAKOVTBNFNRCKH-UHFFFAOYSA-N
MW342.29 g/mol
LogP-0.48
Rot. Bonds5

About 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid

2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid (PubChem CID 163041158) has the molecular formula C12H10N2O8S and a molecular weight of 342.29 g/mol. Its IUPAC name is 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid
PubChem CID163041158
Molecular FormulaC12H10N2O8S
Molecular Weight342.29 g/mol
Exact Mass342.02
IUPAC Name2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid
SMILESO=C(O)CNC(=O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1
InChIInChI=1S/C12H10N2O8S/c15-8-4-7(12(18)13-5-10(16)17)14-11-6(8)2-1-3-9(11)22-23(19,20)21/h1-4H,5H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20,21)
InChIKeyQAKOVTBNFNRCKH-UHFFFAOYSA-N
XLogP-0.48
TPSA162.86 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.29
LogP ≤ 5-0.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

8-fluoro-4-oxo-N-[(4-sulfamoylphenyl)methyl]-1H-quinoline-2-carboxamide
CID 74232223
4-oxo-8-[(2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1H-quinoline-2-carboxylic acid
CID 53481609
2-[2-[(4-oxo-1H-quinoline-2-carbonyl)amino]ethoxy]acetic acid
CID 79469166
methyl 8-(benzenesulfonyl)-4-oxo-1H-quinoline-2-carboxylate
CID 90673440
(2-oxo-1H-quinolin-8-yl) hydrogen sulfate
CID 156960910
N-ethyl-4-oxo-1H-quinoline-2-carboxamide
CID 47115379
N-(2-hydroxyphenyl)-8-(methanesulfonamido)-4-oxo-1H-quinoline-2-carboxamide
CID 71562973
2-[(7-hydroxy-2-methyl-1H-indole-3-carbonyl)amino]acetic acid
CID 110835945
4-oxo-8-phenyl-1H-quinoline-2-carboxylic acid
CID 63376604
8-bis(3-chloro-4-methylphenyl)boranyloxy-4-oxo-1H-quinoline-2-carboxylic acid
CID 10389791
2-[(4-aminonaphthalene-1-carbonyl)amino]acetic acid
CID 164662945
2-(naphthalen-1-yloxycarbonylamino)acetic acid
CID 82294572

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid?
The IUPAC name of 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid (CID 163041158) is 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid?
The canonical SMILES for 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid is O=C(O)CNC(=O)c1cc(=O)c2cccc(OS(=O)(=O)O)c2[nH]1.
What is the InChIKey of 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid?
The InChIKey is QAKOVTBNFNRCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O8S/c15-8-4-7(12(18)13-5-10(16)17)14-11-6(8)2-1-3-9(11)22-23(19,20)21/h1-4H,5H2,(H,13,18)(H,14,15)(H,16,17)(H,19,20,21).
What are the key properties of 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid?
2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid has a molecular weight of 342.29 g/mol, XLogP of -0.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-8-sulfooxy-1H-quinoline-2-carbonyl)amino]acetic acid is sourced from PubChem (CID 163041158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).