4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile

C17H21N5O2 — CID 4919925

IUPAC4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESCN(C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N5O2/c1-20(2)6-3-13-4-7-21(8-5-13)16-9-14(11-18)15(12-19)10-17(16)22(23)24/h9-10,13H,3-8H2,1-2H3
InChIKeyBGLGTUKDARGOME-UHFFFAOYSA-N
MW327.39 g/mol
LogP2.51
Rot. Bonds5

About 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile

4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 4919925) has the molecular formula C17H21N5O2 and a molecular weight of 327.39 g/mol. Its IUPAC name is 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID4919925
Molecular FormulaC17H21N5O2
Molecular Weight327.39 g/mol
Exact Mass327.17
IUPAC Name4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile
SMILESCN(C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H21N5O2/c1-20(2)6-3-13-4-7-21(8-5-13)16-9-14(11-18)15(12-19)10-17(16)22(23)24/h9-10,13H,3-8H2,1-2H3
InChIKeyBGLGTUKDARGOME-UHFFFAOYSA-N
XLogP2.51
TPSA97.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile (CID 4919925) is 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile is CN(C)CCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is BGLGTUKDARGOME-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O2/c1-20(2)6-3-13-4-7-21(8-5-13)16-9-14(11-18)15(12-19)10-17(16)22(23)24/h9-10,13H,3-8H2,1-2H3.
What are the key properties of 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile?
4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 327.39 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 4919925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).