(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine

C14H16N6O2 — CID 92884062

IUPAC(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cncn2)ccc1N1CCCCC1
InChIInChI=1S/C14H16N6O2/c21-20(22)14-8-12(9-16-19-11-15-10-17-19)4-5-13(14)18-6-2-1-3-7-18/h4-5,8-11H,1-3,6-7H2/b16-9+
InChIKeyXNUHGUATTPRCJQ-CXUHLZMHSA-N
MW300.32 g/mol
LogP2.06
Rot. Bonds4

About (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine

(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine (PubChem CID 92884062) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine.

Molecular Properties

Compound Name(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine
PubChem CID92884062
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine
SMILESO=[N+]([O-])c1cc(/C=N/n2cncn2)ccc1N1CCCCC1
InChIInChI=1S/C14H16N6O2/c21-20(22)14-8-12(9-16-19-11-15-10-17-19)4-5-13(14)18-6-2-1-3-7-18/h4-5,8-11H,1-3,6-7H2/b16-9+
InChIKeyXNUHGUATTPRCJQ-CXUHLZMHSA-N
XLogP2.06
TPSA89.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The IUPAC name of (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine (CID 92884062) is (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine.
What is the SMILES notation for (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The canonical SMILES for (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine is O=[N+]([O-])c1cc(/C=N/n2cncn2)ccc1N1CCCCC1.
What is the InChIKey of (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
The InChIKey is XNUHGUATTPRCJQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H16N6O2/c21-20(22)14-8-12(9-16-19-11-15-10-17-19)4-5-13(14)18-6-2-1-3-7-18/h4-5,8-11H,1-3,6-7H2/b16-9+.
What are the key properties of (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine?
(E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine has a molecular weight of 300.32 g/mol, XLogP of 2.06, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-(3-nitro-4-piperidin-1-ylphenyl)-N-(1,2,4-triazol-1-yl)methanimine is sourced from PubChem (CID 92884062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).