5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile

C14H17N3O3 — CID 115349374

IUPAC5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
SMILESCCOC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C14H17N3O3/c1-2-20-13-4-3-7-16(10-13)12-5-6-14(17(18)19)11(8-12)9-15/h5-6,8,13H,2-4,7,10H2,1H3
InChIKeyWZWXLDVOXNHGJR-UHFFFAOYSA-N
MW275.31 g/mol
LogP2.47
Rot. Bonds4

About 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile

5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile (PubChem CID 115349374) has the molecular formula C14H17N3O3 and a molecular weight of 275.31 g/mol. Its IUPAC name is 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
PubChem CID115349374
Molecular FormulaC14H17N3O3
Molecular Weight275.31 g/mol
Exact Mass275.13
IUPAC Name5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile
SMILESCCOC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1
InChIInChI=1S/C14H17N3O3/c1-2-20-13-4-3-7-16(10-13)12-5-6-14(17(18)19)11(8-12)9-15/h5-6,8,13H,2-4,7,10H2,1H3
InChIKeyWZWXLDVOXNHGJR-UHFFFAOYSA-N
XLogP2.47
TPSA79.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 52.47
H-Bond Donors ≤ 50
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-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile?
The IUPAC name of 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile (CID 115349374) is 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile?
The canonical SMILES for 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile is CCOC1CCCN(c2ccc([N+](=O)[O-])c(C#N)c2)C1.
What is the InChIKey of 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile?
The InChIKey is WZWXLDVOXNHGJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O3/c1-2-20-13-4-3-7-16(10-13)12-5-6-14(17(18)19)11(8-12)9-15/h5-6,8,13H,2-4,7,10H2,1H3.
What are the key properties of 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile?
5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile has a molecular weight of 275.31 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-ethoxypiperidin-1-yl)-2-nitrobenzonitrile is sourced from PubChem (CID 115349374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).