phenacyl 2-chloropyridine-3-carboxylate

C14H10ClNO3 — CID 2459480

IUPACphenacyl 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C14H10ClNO3/c15-13-11(7-4-8-16-13)14(18)19-9-12(17)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyTVNJLJAFGLMCRZ-UHFFFAOYSA-N
MW275.69 g/mol
LogP2.77
Rot. Bonds4

About phenacyl 2-chloropyridine-3-carboxylate

phenacyl 2-chloropyridine-3-carboxylate (PubChem CID 2459480) has the molecular formula C14H10ClNO3 and a molecular weight of 275.69 g/mol. Its IUPAC name is phenacyl 2-chloropyridine-3-carboxylate.

Molecular Properties

Compound Namephenacyl 2-chloropyridine-3-carboxylate
PubChem CID2459480
Molecular FormulaC14H10ClNO3
Molecular Weight275.69 g/mol
Exact Mass275.03
IUPAC Namephenacyl 2-chloropyridine-3-carboxylate
SMILESO=C(COC(=O)c1cccnc1Cl)c1ccccc1
InChIInChI=1S/C14H10ClNO3/c15-13-11(7-4-8-16-13)14(18)19-9-12(17)10-5-2-1-3-6-10/h1-8H,9H2
InChIKeyTVNJLJAFGLMCRZ-UHFFFAOYSA-N
XLogP2.77
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.69
LogP ≤ 52.77
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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Frequently Asked Questions

What is the IUPAC name of phenacyl 2-chloropyridine-3-carboxylate?
The IUPAC name of phenacyl 2-chloropyridine-3-carboxylate (CID 2459480) is phenacyl 2-chloropyridine-3-carboxylate.
What is the SMILES notation for phenacyl 2-chloropyridine-3-carboxylate?
The canonical SMILES for phenacyl 2-chloropyridine-3-carboxylate is O=C(COC(=O)c1cccnc1Cl)c1ccccc1.
What is the InChIKey of phenacyl 2-chloropyridine-3-carboxylate?
The InChIKey is TVNJLJAFGLMCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClNO3/c15-13-11(7-4-8-16-13)14(18)19-9-12(17)10-5-2-1-3-6-10/h1-8H,9H2.
What are the key properties of phenacyl 2-chloropyridine-3-carboxylate?
phenacyl 2-chloropyridine-3-carboxylate has a molecular weight of 275.69 g/mol, XLogP of 2.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for phenacyl 2-chloropyridine-3-carboxylate is sourced from PubChem (CID 2459480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).