(5-chloro-3-pyridinyl) benzoate

C12H8ClNO2 — CID 3498108

IUPAC(5-chloro-3-pyridinyl) benzoate
SMILESO=C(Oc1cncc(Cl)c1)c1ccccc1
InChIInChI=1S/C12H8ClNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyRXXILUSATOQNRG-UHFFFAOYSA-N
MW233.65 g/mol
LogP2.95
Rot. Bonds2

About (5-chloro-3-pyridinyl) benzoate

(5-chloro-3-pyridinyl) benzoate (PubChem CID 3498108) has the molecular formula C12H8ClNO2 and a molecular weight of 233.65 g/mol. Its IUPAC name is (5-chloro-3-pyridinyl) benzoate.

Molecular Properties

Compound Name(5-chloro-3-pyridinyl) benzoate
PubChem CID3498108
Molecular FormulaC12H8ClNO2
Molecular Weight233.65 g/mol
Exact Mass233.02
IUPAC Name(5-chloro-3-pyridinyl) benzoate
SMILESO=C(Oc1cncc(Cl)c1)c1ccccc1
InChIInChI=1S/C12H8ClNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H
InChIKeyRXXILUSATOQNRG-UHFFFAOYSA-N
XLogP2.95
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.65
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Pyridin-3-yl 3-chlorobenzoate
CID 943638
5-chloropyridin-3-yl 2-oxo-2H-chromene-3-carboxylate
CID 10804277
(5-chloro-3-pyridinyl) 2,3-dihydro-1H-indole-4-carboxylate
CID 156600307
5-Chloropyridin-3-yl benzo[b]thiophene-2-carboxylate
CID 2800273
5-Chloropyridin-3-yl 4-chlorobenzoate
CID 16202740
5-Chloropyridin-3-yl 3-nitrobenzoate
CID 16202858
5-Chloropyridin-3-yl 5-(4-chlorophenyl)furan-2-carboxylate
CID 16203797
5-Chloropyridin-3-yl isonicotinate
CID 16203906
5-Chloropyridin-3-yl 1-naphthoate
CID 16203908
5-Chloropyridin-3-yl 2-nitrobenzoate
CID 16204115
5-Chloropyridin-3-yl benzofuran-2-carboxylate
CID 16204318
5-Chloropyridin-3-yl 3-methoxybenzoate
CID 16204324

Frequently Asked Questions

What is the IUPAC name of (5-chloro-3-pyridinyl) benzoate?
The IUPAC name of (5-chloro-3-pyridinyl) benzoate (CID 3498108) is (5-chloro-3-pyridinyl) benzoate.
What is the SMILES notation for (5-chloro-3-pyridinyl) benzoate?
The canonical SMILES for (5-chloro-3-pyridinyl) benzoate is O=C(Oc1cncc(Cl)c1)c1ccccc1.
What is the InChIKey of (5-chloro-3-pyridinyl) benzoate?
The InChIKey is RXXILUSATOQNRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2/c13-10-6-11(8-14-7-10)16-12(15)9-4-2-1-3-5-9/h1-8H.
What are the key properties of (5-chloro-3-pyridinyl) benzoate?
(5-chloro-3-pyridinyl) benzoate has a molecular weight of 233.65 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-3-pyridinyl) benzoate is sourced from PubChem (CID 3498108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).