pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride

C15H16ClNO5 — CID 2912682

IUPACpyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)Oc2cccnc2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H15NO5.ClH/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)21-11-5-4-6-16-9-11;/h4-9H,1-3H3;1H
InChIKeyMHNJVMXFYNEVSZ-UHFFFAOYSA-N
MW325.75 g/mol
LogP2.75
Rot. Bonds5

About pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride

pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride (PubChem CID 2912682) has the molecular formula C15H16ClNO5 and a molecular weight of 325.75 g/mol. Its IUPAC name is pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride.

Molecular Properties

Compound Namepyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride
PubChem CID2912682
Molecular FormulaC15H16ClNO5
Molecular Weight325.75 g/mol
Exact Mass325.07
IUPAC Namepyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride
SMILESCOc1cc(C(=O)Oc2cccnc2)cc(OC)c1OC.Cl
InChIInChI=1S/C15H15NO5.ClH/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)21-11-5-4-6-16-9-11;/h4-9H,1-3H3;1H
InChIKeyMHNJVMXFYNEVSZ-UHFFFAOYSA-N
XLogP2.75
TPSA66.88 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.75
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride?
The IUPAC name of pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride (CID 2912682) is pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride.
What is the SMILES notation for pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride?
The canonical SMILES for pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride is COc1cc(C(=O)Oc2cccnc2)cc(OC)c1OC.Cl.
What is the InChIKey of pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride?
The InChIKey is MHNJVMXFYNEVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO5.ClH/c1-18-12-7-10(8-13(19-2)14(12)20-3)15(17)21-11-5-4-6-16-9-11;/h4-9H,1-3H3;1H.
What are the key properties of pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride?
pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride has a molecular weight of 325.75 g/mol, XLogP of 2.75, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for pyridin-3-yl 3,4,5-trimethoxybenzoate;hydrochloride is sourced from PubChem (CID 2912682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).