2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride

C12H17ClN2O3 — CID 2830197

IUPAC2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride
SMILESO=C(OCC[NH+]1CCOCC1)c1cccnc1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c15-12(11-2-1-3-13-10-11)17-9-6-14-4-7-16-8-5-14;/h1-3,10H,4-9H2;1H
InChIKeyZSWXNEGKABIPID-UHFFFAOYSA-N
MW272.73 g/mol
LogP-3.84
Rot. Bonds4

About 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride

2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride (PubChem CID 2830197) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride.

Molecular Properties

Compound Name2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride
PubChem CID2830197
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride
SMILESO=C(OCC[NH+]1CCOCC1)c1cccnc1.[Cl-]
InChIInChI=1S/C12H16N2O3.ClH/c15-12(11-2-1-3-13-10-11)17-9-6-14-4-7-16-8-5-14;/h1-3,10H,4-9H2;1H
InChIKeyZSWXNEGKABIPID-UHFFFAOYSA-N
XLogP-3.84
TPSA52.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 5-3.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride?
The IUPAC name of 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride (CID 2830197) is 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride.
What is the SMILES notation for 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride?
The canonical SMILES for 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride is O=C(OCC[NH+]1CCOCC1)c1cccnc1.[Cl-].
What is the InChIKey of 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride?
The InChIKey is ZSWXNEGKABIPID-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O3.ClH/c15-12(11-2-1-3-13-10-11)17-9-6-14-4-7-16-8-5-14;/h1-3,10H,4-9H2;1H.
What are the key properties of 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride?
2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride has a molecular weight of 272.73 g/mol, XLogP of -3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ium-4-ylethyl pyridine-3-carboxylate chloride is sourced from PubChem (CID 2830197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).