4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid

C13H13NO6 — CID 170818857

IUPAC4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(C(O)C(O)CO)ccc2c1=O
InChIInChI=1S/C13H13NO6/c15-5-10(16)11(17)6-1-2-7-9(3-6)14-4-8(12(7)18)13(19)20/h1-4,10-11,15-17H,5H2,(H,14,18)(H,19,20)
InChIKeyUVPAIXPUNDMFGK-UHFFFAOYSA-N
MW279.25 g/mol
LogP-0.39
Rot. Bonds4

About 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid

4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid (PubChem CID 170818857) has the molecular formula C13H13NO6 and a molecular weight of 279.25 g/mol. Its IUPAC name is 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
PubChem CID170818857
Molecular FormulaC13H13NO6
Molecular Weight279.25 g/mol
Exact Mass279.07
IUPAC Name4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
SMILESO=C(O)c1c[nH]c2cc(C(O)C(O)CO)ccc2c1=O
InChIInChI=1S/C13H13NO6/c15-5-10(16)11(17)6-1-2-7-9(3-6)14-4-8(12(7)18)13(19)20/h1-4,10-11,15-17H,5H2,(H,14,18)(H,19,20)
InChIKeyUVPAIXPUNDMFGK-UHFFFAOYSA-N
XLogP-0.39
TPSA130.85 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.25
LogP ≤ 5-0.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

7-(2-aminoacetyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170860986
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028549
7-(3-aminoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169464463
4-oxo-7-(phenylcarbamoyl)-1H-quinoline-3-carboxylic acid
CID 11500516
7-(3-amino-3-oxoprop-1-enyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 169482669
5-(1,2,3-trihydroxypropyl)-1H-pyridin-2-one
CID 170818894
5-[1,2-dihydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1H-indole-3-carboxylic acid
CID 170832942
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
7-(5-chloro-2-hydroxyphenyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 69006677
7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
ethyl 6-[1,2-dihydroxy-4-(methylamino)butyl]-4-oxo-1H-quinoline-3-carboxylate
CID 171891262
7-[(4-chlorophenyl)-nitrosomethyl]-4-oxo-1H-quinoline-3-carboxamide
CID 57291350

Frequently Asked Questions

What is the IUPAC name of 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid?
The IUPAC name of 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid (CID 170818857) is 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid is O=C(O)c1c[nH]c2cc(C(O)C(O)CO)ccc2c1=O.
What is the InChIKey of 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid?
The InChIKey is UVPAIXPUNDMFGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO6/c15-5-10(16)11(17)6-1-2-7-9(3-6)14-4-8(12(7)18)13(19)20/h1-4,10-11,15-17H,5H2,(H,14,18)(H,19,20).
What are the key properties of 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid?
4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid has a molecular weight of 279.25 g/mol, XLogP of -0.39, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 170818857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).