3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile

C13H9ClN2O — CID 116985261

IUPAC3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2cc3ccccc3nc2Cl)COC1
InChIInChI=1S/C13H9ClN2O/c14-12-10(13(6-15)7-17-8-13)5-9-3-1-2-4-11(9)16-12/h1-5H,7-8H2
InChIKeyBWIXQHRYTMFNRF-UHFFFAOYSA-N
MW244.68 g/mol
LogP2.68
Rot. Bonds1

About 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile

3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile (PubChem CID 116985261) has the molecular formula C13H9ClN2O and a molecular weight of 244.68 g/mol. Its IUPAC name is 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile.

Molecular Properties

Compound Name3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
PubChem CID116985261
Molecular FormulaC13H9ClN2O
Molecular Weight244.68 g/mol
Exact Mass244.04
IUPAC Name3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile
SMILESN#CC1(c2cc3ccccc3nc2Cl)COC1
InChIInChI=1S/C13H9ClN2O/c14-12-10(13(6-15)7-17-8-13)5-9-3-1-2-4-11(9)16-12/h1-5H,7-8H2
InChIKeyBWIXQHRYTMFNRF-UHFFFAOYSA-N
XLogP2.68
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.68
LogP ≤ 52.68
H-Bond Donors ≤ 50
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
2-(3-cyanooxetan-3-yl)benzoic acid
CID 171934851
ethane;3-(2-propan-2-ylphenyl)oxetane-3-carbonitrile
CID 177167703
2-chloroquinolin-3-ol
CID 14616631
acridine;dihydrate
CID 172843020
3-(2-bromoquinolin-3-yl)oxetane-3-carboxylic acid
CID 116985384
2-chloro-3-cyclopropylquinoline
CID 14001233
acridine
CID 21226281
(2-chloroquinolin-3-yl)methanamine
CID 71748539
6-(2,4-dichlorophenyl)-2-oxaspiro[3.3]heptane-6-carbonitrile
CID 113299070
(3R)-3-(2-chloroquinolin-3-yl)morpholine;hydrochloride
CID 171192924
2-chloro-3-cyclohexylquinoline
CID 14001235

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile?
The IUPAC name of 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile (CID 116985261) is 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile.
What is the SMILES notation for 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile?
The canonical SMILES for 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile is N#CC1(c2cc3ccccc3nc2Cl)COC1.
What is the InChIKey of 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile?
The InChIKey is BWIXQHRYTMFNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O/c14-12-10(13(6-15)7-17-8-13)5-9-3-1-2-4-11(9)16-12/h1-5H,7-8H2.
What are the key properties of 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile?
3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile has a molecular weight of 244.68 g/mol, XLogP of 2.68, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloroquinolin-3-yl)oxetane-3-carbonitrile is sourced from PubChem (CID 116985261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).