2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile

C15H19N3O2 — CID 78916249

IUPAC2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESCCC1(C)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-3-15(2)6-8-17(9-7-15)14-5-4-13(18(19)20)10-12(14)11-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyHGUBZQGUZLYQIK-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.48
Rot. Bonds3

About 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile

2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile (PubChem CID 78916249) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
PubChem CID78916249
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile
SMILESCCC1(C)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-3-15(2)6-8-17(9-7-15)14-5-4-13(18(19)20)10-12(14)11-16/h4-5,10H,3,6-9H2,1-2H3
InChIKeyHGUBZQGUZLYQIK-UHFFFAOYSA-N
XLogP3.48
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4,4-diethylpiperidin-1-yl)-5-nitrobenzonitrile
CID 115501196
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
4-(2-cyano-4-nitrophenyl)-N-ethylpiperazine-1-carboxamide
CID 78818906
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
2-(4,4-difluoropiperidin-1-yl)-4-nitrobenzonitrile
CID 170563429
5-nitro-2-(3,3,4-trimethylpiperazin-1-yl)benzonitrile
CID 115501219
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
5-nitro-2-(1,4-thiazepan-4-yl)benzonitrile
CID 51081398
4-(4-ethyl-4-methylpiperidin-1-yl)-3-fluorobenzonitrile
CID 62732718
2-[4-(4-chlorophenyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 17221369

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile (CID 78916249) is 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile is CCC1(C)CCN(c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile?
The InChIKey is HGUBZQGUZLYQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-3-15(2)6-8-17(9-7-15)14-5-4-13(18(19)20)10-12(14)11-16/h4-5,10H,3,6-9H2,1-2H3.
What are the key properties of 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile?
2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethyl-4-methylpiperidin-1-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 78916249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).