cyanomethyl 2-chloroquinoline-6-carboxylate

C12H7ClN2O2 — CID 55730303

IUPACcyanomethyl 2-chloroquinoline-6-carboxylate
SMILESN#CCOC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C12H7ClN2O2/c13-11-4-2-8-7-9(1-3-10(8)15-11)12(16)17-6-5-14/h1-4,7H,6H2
InChIKeyDXALZVFPQPXIIO-UHFFFAOYSA-N
MW246.65 g/mol
LogP2.57
Rot. Bonds2

About cyanomethyl 2-chloroquinoline-6-carboxylate

cyanomethyl 2-chloroquinoline-6-carboxylate (PubChem CID 55730303) has the molecular formula C12H7ClN2O2 and a molecular weight of 246.65 g/mol. Its IUPAC name is cyanomethyl 2-chloroquinoline-6-carboxylate.

Molecular Properties

Compound Namecyanomethyl 2-chloroquinoline-6-carboxylate
PubChem CID55730303
Molecular FormulaC12H7ClN2O2
Molecular Weight246.65 g/mol
Exact Mass246.02
IUPAC Namecyanomethyl 2-chloroquinoline-6-carboxylate
SMILESN#CCOC(=O)c1ccc2nc(Cl)ccc2c1
InChIInChI=1S/C12H7ClN2O2/c13-11-4-2-8-7-9(1-3-10(8)15-11)12(16)17-6-5-14/h1-4,7H,6H2
InChIKeyDXALZVFPQPXIIO-UHFFFAOYSA-N
XLogP2.57
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(1-amino-1-oxopropan-2-yl) 2-chloroquinoline-6-carboxylate
CID 55998643
[2-(dicyclopropylmethylamino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998119
(1-cyanoindolizin-2-yl)methyl 2-chloroquinoline-6-carboxylate
CID 55730421
ethyl 2-chloroquinoline-7-carboxylate
CID 72942632
[2-(4-methylpiperidin-1-yl)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999990
[2-(4-ethylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730169
[2-[(3-chlorophenyl)methylamino]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998640
[2-(2-chloro-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55998914
[2-(furan-2-carbonylamino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999322
[2-oxo-2-(2-phenylanilino)ethyl] 2-chloroquinoline-6-carboxylate
CID 55730349
[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55999168
[2-(2-bromo-4-methylanilino)-2-oxoethyl] 2-chloroquinoline-6-carboxylate
CID 55730259

Frequently Asked Questions

What is the IUPAC name of cyanomethyl 2-chloroquinoline-6-carboxylate?
The IUPAC name of cyanomethyl 2-chloroquinoline-6-carboxylate (CID 55730303) is cyanomethyl 2-chloroquinoline-6-carboxylate.
What is the SMILES notation for cyanomethyl 2-chloroquinoline-6-carboxylate?
The canonical SMILES for cyanomethyl 2-chloroquinoline-6-carboxylate is N#CCOC(=O)c1ccc2nc(Cl)ccc2c1.
What is the InChIKey of cyanomethyl 2-chloroquinoline-6-carboxylate?
The InChIKey is DXALZVFPQPXIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7ClN2O2/c13-11-4-2-8-7-9(1-3-10(8)15-11)12(16)17-6-5-14/h1-4,7H,6H2.
What are the key properties of cyanomethyl 2-chloroquinoline-6-carboxylate?
cyanomethyl 2-chloroquinoline-6-carboxylate has a molecular weight of 246.65 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for cyanomethyl 2-chloroquinoline-6-carboxylate is sourced from PubChem (CID 55730303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).