benzyl 5,6-dichloropyridine-3-carboxylate

C13H9Cl2NO2 — CID 2346469

IUPACbenzyl 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2NO2/c14-11-6-10(7-16-12(11)15)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHPJKQUDQLVCGQP-UHFFFAOYSA-N
MW282.13 g/mol
LogP3.75
Rot. Bonds3

About benzyl 5,6-dichloropyridine-3-carboxylate

benzyl 5,6-dichloropyridine-3-carboxylate (PubChem CID 2346469) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is benzyl 5,6-dichloropyridine-3-carboxylate.

Molecular Properties

Compound Namebenzyl 5,6-dichloropyridine-3-carboxylate
PubChem CID2346469
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Namebenzyl 5,6-dichloropyridine-3-carboxylate
SMILESO=C(OCc1ccccc1)c1cnc(Cl)c(Cl)c1
InChIInChI=1S/C13H9Cl2NO2/c14-11-6-10(7-16-12(11)15)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyHPJKQUDQLVCGQP-UHFFFAOYSA-N
XLogP3.75
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 53.75
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 5,6-dichloropyridine-3-carboxylate?
The IUPAC name of benzyl 5,6-dichloropyridine-3-carboxylate (CID 2346469) is benzyl 5,6-dichloropyridine-3-carboxylate.
What is the SMILES notation for benzyl 5,6-dichloropyridine-3-carboxylate?
The canonical SMILES for benzyl 5,6-dichloropyridine-3-carboxylate is O=C(OCc1ccccc1)c1cnc(Cl)c(Cl)c1.
What is the InChIKey of benzyl 5,6-dichloropyridine-3-carboxylate?
The InChIKey is HPJKQUDQLVCGQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c14-11-6-10(7-16-12(11)15)13(17)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of benzyl 5,6-dichloropyridine-3-carboxylate?
benzyl 5,6-dichloropyridine-3-carboxylate has a molecular weight of 282.13 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 5,6-dichloropyridine-3-carboxylate is sourced from PubChem (CID 2346469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).