[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate

C14H9ClN2O2 — CID 2774650

IUPAC[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate
SMILESN#CCc1ccc(OC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C14H9ClN2O2/c15-13-12(2-1-9-17-13)14(18)19-11-5-3-10(4-6-11)7-8-16/h1-6,9H,7H2
InChIKeyMMWLJJHFYIVPRG-UHFFFAOYSA-N
MW272.69 g/mol
LogP3.02
Rot. Bonds3

About [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate

[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate (PubChem CID 2774650) has the molecular formula C14H9ClN2O2 and a molecular weight of 272.69 g/mol. Its IUPAC name is [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Name[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate
PubChem CID2774650
Molecular FormulaC14H9ClN2O2
Molecular Weight272.69 g/mol
Exact Mass272.04
IUPAC Name[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate
SMILESN#CCc1ccc(OC(=O)c2cccnc2Cl)cc1
InChIInChI=1S/C14H9ClN2O2/c15-13-12(2-1-9-17-13)14(18)19-11-5-3-10(4-6-11)7-8-16/h1-6,9H,7H2
InChIKeyMMWLJJHFYIVPRG-UHFFFAOYSA-N
XLogP3.02
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.69
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Etofibrate
CID 65777
Ronifibrate
CID 68671
2-(4-Chlorophenoxy)nicotinamide
CID 2774902
Nicotinic acid, 3-methylphenyl ester
CID 532681
4-Methoxyphenyl nicotinate
CID 532682
2-(4-Chlorophenoxy)nicotinic acid
CID 609454
4-Methylphenyl pyridine-3-carboxylate
CID 735961
Phenyl 3-pyridinecarboxylate
CID 77018
Benzyl 2-chloropyridine-3-carboxylate
CID 2111911
2-Methylphenyl nicotinate
CID 829373
4-(4'-Chlorobenzyloxy)benzyl nicotinate
CID 124998
2-(3-Chlorophenoxy)nicotinamide
CID 1211466

Frequently Asked Questions

What is the IUPAC name of [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate?
The IUPAC name of [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate (CID 2774650) is [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate.
What is the SMILES notation for [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate?
The canonical SMILES for [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate is N#CCc1ccc(OC(=O)c2cccnc2Cl)cc1.
What is the InChIKey of [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate?
The InChIKey is MMWLJJHFYIVPRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9ClN2O2/c15-13-12(2-1-9-17-13)14(18)19-11-5-3-10(4-6-11)7-8-16/h1-6,9H,7H2.
What are the key properties of [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate?
[4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate has a molecular weight of 272.69 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(cyanomethyl)phenyl] 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2774650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).