4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile

C13H12N4O2 — CID 3566429

IUPAC4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H12N4O2/c14-8-10-6-12(16-4-2-1-3-5-16)13(17(18)19)7-11(10)9-15/h6-7H,1-5H2
InChIKeySSPWMSHGINWXPW-UHFFFAOYSA-N
MW256.26 g/mol
LogP2.33
Rot. Bonds2

About 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile

4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile (PubChem CID 3566429) has the molecular formula C13H12N4O2 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
PubChem CID3566429
Molecular FormulaC13H12N4O2
Molecular Weight256.26 g/mol
Exact Mass256.10
IUPAC Name4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile
SMILESN#Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C#N
InChIInChI=1S/C13H12N4O2/c14-8-10-6-12(16-4-2-1-3-5-16)13(17(18)19)7-11(10)9-15/h6-7H,1-5H2
InChIKeySSPWMSHGINWXPW-UHFFFAOYSA-N
XLogP2.33
TPSA93.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 52.33
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-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The IUPAC name of 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile (CID 3566429) is 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The canonical SMILES for 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile is N#Cc1cc(N2CCCCC2)c([N+](=O)[O-])cc1C#N.
What is the InChIKey of 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
The InChIKey is SSPWMSHGINWXPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N4O2/c14-8-10-6-12(16-4-2-1-3-5-16)13(17(18)19)7-11(10)9-15/h6-7H,1-5H2.
What are the key properties of 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile?
4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile has a molecular weight of 256.26 g/mol, XLogP of 2.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-5-piperidin-1-ylbenzene-1,2-dicarbonitrile is sourced from PubChem (CID 3566429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).