8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid

C16H13N3O5 — CID 168557937

IUPAC8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1
InChIInChI=1S/C16H13N3O5/c20-7-6-19-13(21)8-12(15(19)22)17-10-3-1-2-9-4-5-11(16(23)24)18-14(9)10/h1-5,8,17,20H,6-7H2,(H,23,24)
InChIKeySDBWZAVGYFRYGU-UHFFFAOYSA-N
MW327.30 g/mol
LogP0.59
Rot. Bonds5

About 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid

8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid (PubChem CID 168557937) has the molecular formula C16H13N3O5 and a molecular weight of 327.30 g/mol. Its IUPAC name is 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid.

Molecular Properties

Compound Name8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
PubChem CID168557937
Molecular FormulaC16H13N3O5
Molecular Weight327.30 g/mol
Exact Mass327.09
IUPAC Name8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid
SMILESO=C(O)c1ccc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1
InChIInChI=1S/C16H13N3O5/c20-7-6-19-13(21)8-12(15(19)22)17-10-3-1-2-9-4-5-11(16(23)24)18-14(9)10/h1-5,8,17,20H,6-7H2,(H,23,24)
InChIKeySDBWZAVGYFRYGU-UHFFFAOYSA-N
XLogP0.59
TPSA119.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.30
LogP ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(2-hydroxyethyl)-3-[(2-methylbenzotriazol-4-yl)amino]pyrrole-2,5-dione
CID 168556105
3-[(3-bromo-2H-indazol-7-yl)amino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557496
1-(2-hydroxyethyl)-3-[(5-hydroxynaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557850
1-(2-hydroxyethyl)-3-[(7-methylquinolin-8-yl)amino]pyrrole-2,5-dione
CID 168559140
4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-2-methylisoindole-1,3-dione
CID 168559358
3-[2-(azepan-1-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559724
3-[2,6-di(propan-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557058
1-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-phenylpyrazole-3-carboxylic acid
CID 168557829
2-[4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]sulfanylacetic acid
CID 168558825
1-(2-hydroxyethyl)-3-[2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)anilino]pyrrole-2,5-dione
CID 168560250
3-[2-(4,5-dimethyl-1,3-oxazol-2-yl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168558491
ethyl 2-[2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]-5-methyl-1H-imidazole-4-carboxylate
CID 168557913

Frequently Asked Questions

What is the IUPAC name of 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid?
The IUPAC name of 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid (CID 168557937) is 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid.
What is the SMILES notation for 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid?
The canonical SMILES for 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid is O=C(O)c1ccc2cccc(NC3=CC(=O)N(CCO)C3=O)c2n1.
What is the InChIKey of 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid?
The InChIKey is SDBWZAVGYFRYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5/c20-7-6-19-13(21)8-12(15(19)22)17-10-3-1-2-9-4-5-11(16(23)24)18-14(9)10/h1-5,8,17,20H,6-7H2,(H,23,24).
What are the key properties of 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid?
8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid has a molecular weight of 327.30 g/mol, XLogP of 0.59, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]quinoline-2-carboxylic acid is sourced from PubChem (CID 168557937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).