4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate

C15H17ClN3O4- — CID 8973679

IUPAC4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
SMILESCCOC(=O)N1CCC(=NNc2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-7-5-11(6-8-19)17-18-13-9-10(14(20)21)3-4-12(13)16/h3-4,9,18H,2,5-8H2,1H3,(H,20,21)/p-1
InChIKeyDMKNZIDKDQKYCL-UHFFFAOYSA-M
MW338.77 g/mol
LogP1.72
Rot. Bonds4

About 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate

4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate (PubChem CID 8973679) has the molecular formula C15H17ClN3O4- and a molecular weight of 338.77 g/mol. Its IUPAC name is 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate.

Molecular Properties

Compound Name4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
PubChem CID8973679
Molecular FormulaC15H17ClN3O4-
Molecular Weight338.77 g/mol
Exact Mass338.09
IUPAC Name4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate
SMILESCCOC(=O)N1CCC(=NNc2cc(C(=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-7-5-11(6-8-19)17-18-13-9-10(14(20)21)3-4-12(13)16/h3-4,9,18H,2,5-8H2,1H3,(H,20,21)/p-1
InChIKeyDMKNZIDKDQKYCL-UHFFFAOYSA-M
XLogP1.72
TPSA94.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.77
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate?
The IUPAC name of 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate (CID 8973679) is 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate.
What is the SMILES notation for 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate?
The canonical SMILES for 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate is CCOC(=O)N1CCC(=NNc2cc(C(=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate?
The InChIKey is DMKNZIDKDQKYCL-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H18ClN3O4/c1-2-23-15(22)19-7-5-11(6-8-19)17-18-13-9-10(14(20)21)3-4-12(13)16/h3-4,9,18H,2,5-8H2,1H3,(H,20,21)/p-1.
What are the key properties of 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate?
4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate has a molecular weight of 338.77 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[2-(1-ethoxycarbonylpiperidin-4-ylidene)hydrazinyl]benzoate is sourced from PubChem (CID 8973679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).