benzyl 2-chloropyridine-3-carboxylate

C13H10ClNO2 — CID 2111911

IUPACbenzyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1Cl
InChIInChI=1S/C13H10ClNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyGEGQFCNZGSAUJR-UHFFFAOYSA-N
MW247.68 g/mol
LogP3.09
Rot. Bonds3

About benzyl 2-chloropyridine-3-carboxylate

benzyl 2-chloropyridine-3-carboxylate (PubChem CID 2111911) has the molecular formula C13H10ClNO2 and a molecular weight of 247.68 g/mol. Its IUPAC name is benzyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 2-chloropyridine-3-carboxylate
PubChem CID2111911
Molecular FormulaC13H10ClNO2
Molecular Weight247.68 g/mol
Exact Mass247.04
IUPAC Namebenzyl 2-chloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cccnc1Cl
InChIInChI=1S/C13H10ClNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyGEGQFCNZGSAUJR-UHFFFAOYSA-N
XLogP3.09
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.68
LogP ≤ 53.09
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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Frequently Asked Questions

What is the IUPAC name of benzyl 2-chloropyridine-3-carboxylate?
The IUPAC name of benzyl 2-chloropyridine-3-carboxylate (CID 2111911) is benzyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for benzyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for benzyl 2-chloropyridine-3-carboxylate is O=C(OCc1ccccc1)c1cccnc1Cl.
What is the InChIKey of benzyl 2-chloropyridine-3-carboxylate?
The InChIKey is GEGQFCNZGSAUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClNO2/c14-12-11(7-4-8-15-12)13(16)17-9-10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of benzyl 2-chloropyridine-3-carboxylate?
benzyl 2-chloropyridine-3-carboxylate has a molecular weight of 247.68 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2111911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).