7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid

C13H12INO4 — CID 67028549

IUPAC7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(CO)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1I
InChIInChI=1S/C13H12INO4/c1-6(5-16)7-3-11-8(2-10(7)14)12(17)9(4-15-11)13(18)19/h2-4,6,16H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyHPMFYAHDARWHPO-UHFFFAOYSA-N
MW373.15 g/mol
LogP1.93
Rot. Bonds3

About 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid

7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid (PubChem CID 67028549) has the molecular formula C13H12INO4 and a molecular weight of 373.15 g/mol. Its IUPAC name is 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid.

Molecular Properties

Compound Name7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
PubChem CID67028549
Molecular FormulaC13H12INO4
Molecular Weight373.15 g/mol
Exact Mass372.98
IUPAC Name7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid
SMILESCC(CO)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1I
InChIInChI=1S/C13H12INO4/c1-6(5-16)7-3-11-8(2-10(7)14)12(17)9(4-15-11)13(18)19/h2-4,6,16H,5H2,1H3,(H,15,17)(H,18,19)
InChIKeyHPMFYAHDARWHPO-UHFFFAOYSA-N
XLogP1.93
TPSA90.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.15
LogP ≤ 51.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-iodo-6-methyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 22054488
4-oxo-7-(1,2,3-trihydroxypropyl)-1H-quinoline-3-carboxylic acid
CID 170818857
7-fluoro-6-hydroxy-4-oxo-1H-quinoline-3-carboxylic acid;methanethiol
CID 142937709
6-iodo-7-(1-methylpyrrolidin-3-yl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 67028835
6,7-bis(2-fluoroethyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 70495268
6-bromo-5-iodo-1H-indole-3-carboxylic acid
CID 126970262
7-(2-aminoacetyl)-4-oxo-1H-quinoline-3-carboxylic acid
CID 170860986
2,2-difluoro-8-oxo-5H-[1,3]dioxolo[4,5-g]quinoline-7-carboxylic acid
CID 43532018
6-hexyl-4-oxo-1H-quinoline-3-carboxylic acid
CID 118577946
6,7-bis[(4-methoxyphenyl)methoxy]-4-oxo-1H-quinoline-3-carboxylic acid
CID 118451648
ethyl 7-iodo-6-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 78358217
6-bromo-4-oxo-1H-quinoline-3-carboxylic acid;6-bromo-1H-quinolin-4-one
CID 159311769

Frequently Asked Questions

What is the IUPAC name of 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid?
The IUPAC name of 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid (CID 67028549) is 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid.
What is the SMILES notation for 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid?
The canonical SMILES for 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid is CC(CO)c1cc2[nH]cc(C(=O)O)c(=O)c2cc1I.
What is the InChIKey of 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid?
The InChIKey is HPMFYAHDARWHPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12INO4/c1-6(5-16)7-3-11-8(2-10(7)14)12(17)9(4-15-11)13(18)19/h2-4,6,16H,5H2,1H3,(H,15,17)(H,18,19).
What are the key properties of 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid?
7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid has a molecular weight of 373.15 g/mol, XLogP of 1.93, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-hydroxypropan-2-yl)-6-iodo-4-oxo-1H-quinoline-3-carboxylic acid is sourced from PubChem (CID 67028549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).