pyridin-3-yl 4-chlorobenzoate;hydrochloride

C12H9Cl2NO2 — CID 6602830

IUPACpyridin-3-yl 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(Oc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2.ClH/c13-10-5-3-9(4-6-10)12(15)16-11-2-1-7-14-8-11;/h1-8H;1H
InChIKeyIILDQBBNCMYHPD-UHFFFAOYSA-N
MW270.12 g/mol
LogP3.38
Rot. Bonds2

About pyridin-3-yl 4-chlorobenzoate;hydrochloride

pyridin-3-yl 4-chlorobenzoate;hydrochloride (PubChem CID 6602830) has the molecular formula C12H9Cl2NO2 and a molecular weight of 270.12 g/mol. Its IUPAC name is pyridin-3-yl 4-chlorobenzoate;hydrochloride.

Molecular Properties

Compound Namepyridin-3-yl 4-chlorobenzoate;hydrochloride
PubChem CID6602830
Molecular FormulaC12H9Cl2NO2
Molecular Weight270.12 g/mol
Exact Mass269.00
IUPAC Namepyridin-3-yl 4-chlorobenzoate;hydrochloride
SMILESCl.O=C(Oc1cccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C12H8ClNO2.ClH/c13-10-5-3-9(4-6-10)12(15)16-11-2-1-7-14-8-11;/h1-8H;1H
InChIKeyIILDQBBNCMYHPD-UHFFFAOYSA-N
XLogP3.38
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.12
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

3-(Benzyloxy)-2-chloropyridine
CID 819374
Pyridin-3-yl 3-chlorobenzoate
CID 943638
5-chloropyridin-3-yl 2-oxo-2H-chromene-3-carboxylate
CID 10804277
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 3-methoxybenzoate
CID 16204324
5-Chloropyridin-3-yl nicotinate
CID 16204423
2-chloro-N-[4-(3-pyridinyloxy)phenyl]benzamide
CID 806456

Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 4-chlorobenzoate;hydrochloride?
The IUPAC name of pyridin-3-yl 4-chlorobenzoate;hydrochloride (CID 6602830) is pyridin-3-yl 4-chlorobenzoate;hydrochloride.
What is the SMILES notation for pyridin-3-yl 4-chlorobenzoate;hydrochloride?
The canonical SMILES for pyridin-3-yl 4-chlorobenzoate;hydrochloride is Cl.O=C(Oc1cccnc1)c1ccc(Cl)cc1.
What is the InChIKey of pyridin-3-yl 4-chlorobenzoate;hydrochloride?
The InChIKey is IILDQBBNCMYHPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClNO2.ClH/c13-10-5-3-9(4-6-10)12(15)16-11-2-1-7-14-8-11;/h1-8H;1H.
What are the key properties of pyridin-3-yl 4-chlorobenzoate;hydrochloride?
pyridin-3-yl 4-chlorobenzoate;hydrochloride has a molecular weight of 270.12 g/mol, XLogP of 3.38, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 4-chlorobenzoate;hydrochloride is sourced from PubChem (CID 6602830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).