4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate

C14H19N3O2 — CID 2343979

IUPAC4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate
SMILESCC[NH+]1CC=C(NNc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-7,15-16H,2,8-10H2,1H3,(H,18,19)
InChIKeyQZNWBRIDCFQXIQ-UHFFFAOYSA-N
MW261.33 g/mol
LogP-0.84
Rot. Bonds5

About 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate

4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate (PubChem CID 2343979) has the molecular formula C14H19N3O2 and a molecular weight of 261.33 g/mol. Its IUPAC name is 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate.

Molecular Properties

Compound Name4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate
PubChem CID2343979
Molecular FormulaC14H19N3O2
Molecular Weight261.33 g/mol
Exact Mass261.15
IUPAC Name4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate
SMILESCC[NH+]1CC=C(NNc2ccc(C(=O)[O-])cc2)CC1
InChIInChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-7,15-16H,2,8-10H2,1H3,(H,18,19)
InChIKeyQZNWBRIDCFQXIQ-UHFFFAOYSA-N
XLogP-0.84
TPSA68.63 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.33
LogP ≤ 5-0.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate?
The IUPAC name of 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate (CID 2343979) is 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate.
What is the SMILES notation for 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate?
The canonical SMILES for 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate is CC[NH+]1CC=C(NNc2ccc(C(=O)[O-])cc2)CC1.
What is the InChIKey of 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate?
The InChIKey is QZNWBRIDCFQXIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O2/c1-2-17-9-7-13(8-10-17)16-15-12-5-3-11(4-6-12)14(18)19/h3-7,15-16H,2,8-10H2,1H3,(H,18,19).
What are the key properties of 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate?
4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate has a molecular weight of 261.33 g/mol, XLogP of -0.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1-ethyl-1,2,3,6-tetrahydropyridin-1-ium-4-yl)hydrazinyl]benzoate is sourced from PubChem (CID 2343979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).