ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate

C15H17N3O4 — CID 171316301

IUPACethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(C#N)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N3O4/c1-2-22-15(19)11-6-8-17(9-7-11)14-12(10-16)4-3-5-13(14)18(20)21/h3-5,11H,2,6-9H2,1H3
InChIKeyDKXAHAUMJIYAAT-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.25
Rot. Bonds4

About ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate

ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate (PubChem CID 171316301) has the molecular formula C15H17N3O4 and a molecular weight of 303.32 g/mol. Its IUPAC name is ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
PubChem CID171316301
Molecular FormulaC15H17N3O4
Molecular Weight303.32 g/mol
Exact Mass303.12
IUPAC Nameethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(c2c(C#N)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H17N3O4/c1-2-22-15(19)11-6-8-17(9-7-11)14-12(10-16)4-3-5-13(14)18(20)21/h3-5,11H,2,6-9H2,1H3
InChIKeyDKXAHAUMJIYAAT-UHFFFAOYSA-N
XLogP2.25
TPSA96.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-(2-bromo-6-cyanophenyl)piperidine-4-carboxylate
CID 171316300
ethyl 1-(4,5-dicyano-2-nitrophenyl)piperidine-4-carboxylate
CID 4920562
ethyl 1-(3-nitro-2-pyridinyl)piperidine-4-carboxylate
CID 60631682
ethyl 1-(4-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 62004724
ethyl 1-(2-cyano-4-methylphenyl)piperidine-4-carboxylate
CID 107926994
[2-(ethoxycarbonylamino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835597
methyl 1-(2-fluoro-6-nitrophenyl)piperidine-4-carboxylate
CID 67992187
ethyl 1-(4-amino-2-cyanophenyl)piperidine-4-carboxylate
CID 22227900
ethyl 1-(1-methyl-4-nitropyrazol-3-yl)piperidine-4-carboxylate
CID 103080492
ethyl 1-(2-cyano-5-fluorophenyl)piperidine-4-carboxylate
CID 171316298
ethyl 1-(5-chloro-2-cyanophenyl)piperidine-4-carboxylate
CID 63083153
[2-(4-cyanoanilino)-2-oxoethyl] 1-(2-nitrophenyl)piperidine-4-carboxylate
CID 7835751

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate (CID 171316301) is ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(c2c(C#N)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate?
The InChIKey is DKXAHAUMJIYAAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4/c1-2-22-15(19)11-6-8-17(9-7-11)14-12(10-16)4-3-5-13(14)18(20)21/h3-5,11H,2,6-9H2,1H3.
What are the key properties of ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate?
ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate has a molecular weight of 303.32 g/mol, XLogP of 2.25, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-cyano-6-nitrophenyl)piperidine-4-carboxylate is sourced from PubChem (CID 171316301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).