4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile

C14H14N4O2 — CID 3492149

IUPAC4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14N4O2/c1-10-2-4-17(5-3-10)13-6-11(8-15)12(9-16)7-14(13)18(19)20/h6-7,10H,2-5H2,1H3
InChIKeyHPPIBYQYJPIYMW-UHFFFAOYSA-N
MW270.29 g/mol
LogP2.57
Rot. Bonds2

About 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile

4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile (PubChem CID 3492149) has the molecular formula C14H14N4O2 and a molecular weight of 270.29 g/mol. Its IUPAC name is 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
PubChem CID3492149
Molecular FormulaC14H14N4O2
Molecular Weight270.29 g/mol
Exact Mass270.11
IUPAC Name4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile
SMILESCC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C14H14N4O2/c1-10-2-4-17(5-3-10)13-6-11(8-15)12(9-16)7-14(13)18(19)20/h6-7,10H,2-5H2,1H3
InChIKeyHPPIBYQYJPIYMW-UHFFFAOYSA-N
XLogP2.57
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 52.57
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 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The IUPAC name of 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile (CID 3492149) is 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile is CC1CCN(c2cc(C#N)c(C#N)cc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
The InChIKey is HPPIBYQYJPIYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O2/c1-10-2-4-17(5-3-10)13-6-11(8-15)12(9-16)7-14(13)18(19)20/h6-7,10H,2-5H2,1H3.
What are the key properties of 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile?
4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile has a molecular weight of 270.29 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methylpiperidin-1-yl)-5-nitrobenzene-1,2-dicarbonitrile is sourced from PubChem (CID 3492149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).