[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate

C13H11ClN2O2 — CID 100636374

IUPAC[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccncc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O2/c1-9(12-3-2-11(14)8-16-12)18-13(17)10-4-6-15-7-5-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCODRJQJEGBLDQC-VIFPVBQESA-N
MW262.70 g/mol
LogP3.05
Rot. Bonds3

About [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate

[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate (PubChem CID 100636374) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate
PubChem CID100636374
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Name[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate
SMILESC[C@H](OC(=O)c1ccncc1)c1ccc(Cl)cn1
InChIInChI=1S/C13H11ClN2O2/c1-9(12-3-2-11(14)8-16-12)18-13(17)10-4-6-15-7-5-10/h2-9H,1H3/t9-/m0/s1
InChIKeyCODRJQJEGBLDQC-VIFPVBQESA-N
XLogP3.05
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate?
The IUPAC name of [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate (CID 100636374) is [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate.
What is the SMILES notation for [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate?
The canonical SMILES for [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate is C[C@H](OC(=O)c1ccncc1)c1ccc(Cl)cn1.
What is the InChIKey of [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate?
The InChIKey is CODRJQJEGBLDQC-VIFPVBQESA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-9(12-3-2-11(14)8-16-12)18-13(17)10-4-6-15-7-5-10/h2-9H,1H3/t9-/m0/s1.
What are the key properties of [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate?
[(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate has a molecular weight of 262.70 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-(5-chloro-2-pyridinyl)ethyl] pyridine-4-carboxylate is sourced from PubChem (CID 100636374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).