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

C13H10ClNO3 — CID 116985262

IUPAC3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2cc3ccccc3nc2Cl)COC1
InChIInChI=1S/C13H10ClNO3/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)
InChIKeySFHSBZUFRKRABG-UHFFFAOYSA-N
MW263.68 g/mol
LogP2.24
Rot. Bonds2

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

3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid (PubChem CID 116985262) has the molecular formula C13H10ClNO3 and a molecular weight of 263.68 g/mol. Its IUPAC name is 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid.

Molecular Properties

Compound Name3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid
PubChem CID116985262
Molecular FormulaC13H10ClNO3
Molecular Weight263.68 g/mol
Exact Mass263.03
IUPAC Name3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid
SMILESO=C(O)C1(c2cc3ccccc3nc2Cl)COC1
InChIInChI=1S/C13H10ClNO3/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)
InChIKeySFHSBZUFRKRABG-UHFFFAOYSA-N
XLogP2.24
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.68
LogP ≤ 52.24
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-bromoquinolin-3-yl)oxetane-3-carboxylic acid
CID 116985384
3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
CID 116985261
2-amino-2-(2-chloroquinolin-3-yl)acetic acid
CID 4112789
3-(2-propan-2-ylphenyl)oxetane-3-carboxylic acid
CID 167456442
2-chloroquinolin-3-ol
CID 14616631
3-(2-chloro-4-methoxyphenyl)oxetane-3-carboxylic acid
CID 116871779
2-(2-chloroquinolin-3-yl)propanoic acid
CID 116985221
1-(2-chloroquinolin-3-yl)propan-2-one
CID 116985236
4-(2-chloroquinolin-3-yl)butanoic acid
CID 116985219
(2-chloroquinolin-3-yl) acetate
CID 175423972
CID 87562109
CID 87562109
3-pyrimidin-4-yloxetane-3-carboxylic acid
CID 82409246

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid?
The IUPAC name of 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid (CID 116985262) is 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid.
What is the SMILES notation for 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid?
The canonical SMILES for 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid is O=C(O)C1(c2cc3ccccc3nc2Cl)COC1.
What is the InChIKey of 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid?
The InChIKey is SFHSBZUFRKRABG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO3/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-chloroquinolin-3-yl)oxetane-3-carboxylic acid?
3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid has a molecular weight of 263.68 g/mol, XLogP of 2.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroquinolin-3-yl)oxetane-3-carboxylic acid is sourced from PubChem (CID 116985262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).