3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid

C13H10BrNO3 — CID 116985384

IUPAC3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2cc3ccccc3nc2Br)COC1
InChIInChI=1S/C13H10BrNO3/c14-11-9(13(12(16)17)6-18-7-13)5-8-3-1-2-4-10(8)15-11/h1-5H,6-7H2,(H,16,17)
InChIKeyQCHXHIKRGVQUOU-UHFFFAOYSA-N
MW308.13 g/mol
LogP2.35
Rot. Bonds2

About 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid

3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid (PubChem CID 116985384) has the molecular formula C13H10BrNO3 and a molecular weight of 308.13 g/mol. Its IUPAC name is 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid
PubChem CID116985384
Molecular FormulaC13H10BrNO3
Molecular Weight308.13 g/mol
Exact Mass306.98
IUPAC Name3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2cc3ccccc3nc2Br)COC1
InChIInChI=1S/C13H10BrNO3/c14-11-9(13(12(16)17)6-18-7-13)5-8-3-1-2-4-10(8)15-11/h1-5H,6-7H2,(H,16,17)
InChIKeyQCHXHIKRGVQUOU-UHFFFAOYSA-N
XLogP2.35
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.13
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid
CID 116985262
[1-(2-bromoquinolin-3-yl)cyclobutyl]methanol
CID 116985380
1-(2-bromoquinolin-3-yl)cyclopropan-1-amine
CID 116985405
3-(2-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 167456442
3-pyridazin-3-yloxetane-3-carboxylic acid
CID 82409220
3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
CID 116985261
3-(3-methyl-1,2,4-oxadiazol-5-yl)oxetane-3-carboxylic acid
CID 82406840
3-pyrimidin-4-yloxetane-3-carboxylic acid
CID 82409246
3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116871779
acridine
CID 21226281
3-(5-methylpyrazin-2-yl)oxetane-3-carboxylic acid
CID 82401450
1-naphthalen-2-ylcyclopropane-1-carboxylic acid
CID 23568520

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid (CID 116985384) is 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid is O=C(O)C1(c2cc3ccccc3nc2Br)COC1.
What is the InChIKey of 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid?
The InChIKey is QCHXHIKRGVQUOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO3/c14-11-9(13(12(16)17)6-18-7-13)5-8-3-1-2-4-10(8)15-11/h1-5H,6-7H2,(H,16,17).
What are the key properties of 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid?
3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid has a molecular weight of 308.13 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116985384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).