(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate

C15H10ClN2O2+ — CID 4741373

IUPAC(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1cc[nH+]cc1
InChIInChI=1S/C15H9ClN2O2/c16-12-3-4-13(14-11(12)2-1-7-18-14)20-15(19)10-5-8-17-9-6-10/h1-9H/p+1
InChIKeyWAUCPEVPURHOAP-UHFFFAOYSA-O
MW285.71 g/mol
LogP2.92
Rot. Bonds2

About (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate

(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate (PubChem CID 4741373) has the molecular formula C15H10ClN2O2+ and a molecular weight of 285.71 g/mol. Its IUPAC name is (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate.

Molecular Properties

Compound Name(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
PubChem CID4741373
Molecular FormulaC15H10ClN2O2+
Molecular Weight285.71 g/mol
Exact Mass285.04
IUPAC Name(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate
SMILESO=C(Oc1ccc(Cl)c2cccnc12)c1cc[nH+]cc1
InChIInChI=1S/C15H9ClN2O2/c16-12-3-4-13(14-11(12)2-1-7-18-14)20-15(19)10-5-8-17-9-6-10/h1-9H/p+1
InChIKeyWAUCPEVPURHOAP-UHFFFAOYSA-O
XLogP2.92
TPSA53.33 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.71
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(5-chloroquinolin-8-yl) 3-methylbenzoate
CID 751736
(5-chloroquinolin-8-yl) thiadiazole-4-carboxylate
CID 13281667
(5-chloroquinolin-8-yl) 3-pyrrolidin-1-ylsulfonylbenzoate
CID 8716504
(5-chloroquinolin-8-yl) N,N-diethylcarbamate
CID 712597
methyl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 15257198
ethyl 2-[(5-chloroquinolin-8-yl)oxycarbonylamino]acetate
CID 13338827
(5-chloroquinolin-8-yl) methanesulfonate
CID 86302357
CID 12945983
CID 12945983
propan-2-yl 2-(5-chloroquinolin-8-yl)oxyacetate
CID 19390515
5-chloro-8-(6-chlorohexoxy)quinoline
CID 55193642
(4-chloroquinolin-8-yl) acetate
CID 175576508
5-chloro-8-(5-chloropentoxy)quinoline
CID 43348411

Frequently Asked Questions

What is the IUPAC name of (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate?
The IUPAC name of (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate (CID 4741373) is (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate.
What is the SMILES notation for (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate?
The canonical SMILES for (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate is O=C(Oc1ccc(Cl)c2cccnc12)c1cc[nH+]cc1.
What is the InChIKey of (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate?
The InChIKey is WAUCPEVPURHOAP-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H9ClN2O2/c16-12-3-4-13(14-11(12)2-1-7-18-14)20-15(19)10-5-8-17-9-6-10/h1-9H/p+1.
What are the key properties of (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate?
(5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate has a molecular weight of 285.71 g/mol, XLogP of 2.92, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloroquinolin-8-yl) pyridin-1-ium-4-carboxylate is sourced from PubChem (CID 4741373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).