5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile

C16H22N4O2 — CID 17221332

IUPAC5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)CC(C)(C)N1
InChIInChI=1S/C16H22N4O2/c1-15(2)8-12(9-16(3,4)19-15)18-14-6-5-13(20(21)22)7-11(14)10-17/h5-7,12,18-19H,8-9H2,1-4H3
InChIKeyLDWXERNINWPHAB-UHFFFAOYSA-N
MW302.38 g/mol
LogP3.19
Rot. Bonds3

About 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile

5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile (PubChem CID 17221332) has the molecular formula C16H22N4O2 and a molecular weight of 302.38 g/mol. Its IUPAC name is 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
PubChem CID17221332
Molecular FormulaC16H22N4O2
Molecular Weight302.38 g/mol
Exact Mass302.17
IUPAC Name5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile
SMILESCC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)CC(C)(C)N1
InChIInChI=1S/C16H22N4O2/c1-15(2)8-12(9-16(3,4)19-15)18-14-6-5-13(20(21)22)7-11(14)10-17/h5-7,12,18-19H,8-9H2,1-4H3
InChIKeyLDWXERNINWPHAB-UHFFFAOYSA-N
XLogP3.19
TPSA90.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.38
LogP ≤ 53.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile?
The IUPAC name of 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile (CID 17221332) is 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile is CC1(C)CC(Nc2ccc([N+](=O)[O-])cc2C#N)CC(C)(C)N1.
What is the InChIKey of 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile?
The InChIKey is LDWXERNINWPHAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O2/c1-15(2)8-12(9-16(3,4)19-15)18-14-6-5-13(20(21)22)7-11(14)10-17/h5-7,12,18-19H,8-9H2,1-4H3.
What are the key properties of 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile?
5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile has a molecular weight of 302.38 g/mol, XLogP of 3.19, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]benzonitrile is sourced from PubChem (CID 17221332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).