ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate

C16H16N4O4 — CID 4920562

IUPACethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O4/c1-2-24-16(21)11-3-5-19(6-4-11)14-7-12(9-17)13(10-18)8-15(14)20(22)23/h7-8,11H,2-6H2,1H3
InChIKeyUEBWYTZROPBFMU-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.12
Rot. Bonds4

About ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate (PubChem CID 4920562) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
PubChem CID4920562
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Nameethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C16H16N4O4/c1-2-24-16(21)11-3-5-19(6-4-11)14-7-12(9-17)13(10-18)8-15(14)20(22)23/h7-8,11H,2-6H2,1H3
InChIKeyUEBWYTZROPBFMU-UHFFFAOYSA-N
XLogP2.12
TPSA120.26 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
CID 171316301
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
ethyl 1-[4-(2-amino-3-cyano-5-ethoxycarbonyl-6-methyl-4H-pyran-4-yl)-2-nitrophenyl]piperidine-4-carboxylate
CID 169392628
ethyl 1-[4-(4-methylpiperidin-1-yl)sulfonyl-2-nitrophenyl]piperidine-4-carboxylate
CID 17476824
methyl 1-(5-cyano-2-nitrophenyl)piperidine-4-carboxylate
CID 104714066
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
4-(4-methylpiperazin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
CID 4285583
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate (CID 4920562) is ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is UEBWYTZROPBFMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-2-24-16(21)11-3-5-19(6-4-11)14-7-12(9-17)13(10-18)8-15(14)20(22)23/h7-8,11H,2-6H2,1H3.
What are the key properties of ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 328.33 g/mol, XLogP of 2.12, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 4920562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).