ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate

C14H14ClFN2O3 — CID 90834894

IUPACethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(N=O)C1
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(19)13-7-9(18-20)6-12(17-13)10-4-3-8(15)5-11(10)16/h3-5,9,12H,2,6-7H2,1H3
InChIKeyMJZPKJQHMOOTOQ-UHFFFAOYSA-N
MW312.73 g/mol
LogP3.45
Rot. Bonds4

About ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate

ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate (PubChem CID 90834894) has the molecular formula C14H14ClFN2O3 and a molecular weight of 312.73 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate
PubChem CID90834894
Molecular FormulaC14H14ClFN2O3
Molecular Weight312.73 g/mol
Exact Mass312.07
IUPAC Nameethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate
SMILESCCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(N=O)C1
InChIInChI=1S/C14H14ClFN2O3/c1-2-21-14(19)13-7-9(18-20)6-12(17-13)10-4-3-8(15)5-11(10)16/h3-5,9,12H,2,6-7H2,1H3
InChIKeyMJZPKJQHMOOTOQ-UHFFFAOYSA-N
XLogP3.45
TPSA68.09 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate (CID 90834894) is ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate is CCOC(=O)C1=NC(c2ccc(Cl)cc2F)CC(N=O)C1.
What is the InChIKey of ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate?
The InChIKey is MJZPKJQHMOOTOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClFN2O3/c1-2-21-14(19)13-7-9(18-20)6-12(17-13)10-4-3-8(15)5-11(10)16/h3-5,9,12H,2,6-7H2,1H3.
What are the key properties of ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate?
ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate has a molecular weight of 312.73 g/mol, XLogP of 3.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-fluorophenyl)-4-nitroso-2,3,4,5-tetrahydropyridine-6-carboxylate is sourced from PubChem (CID 90834894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).