N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline

C13H18N4O2 — CID 95988022

IUPACN-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline
SMILESO=[N+]([O-])/C(CN1CCCCC1)=N/Nc1ccccc1
InChIInChI=1S/C13H18N4O2/c18-17(19)13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/b15-13+
InChIKeyNBXDMPAVTIZRDK-FYWRMAATSA-N
MW262.31 g/mol
LogP2.17
Rot. Bonds4

About N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline

N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline (PubChem CID 95988022) has the molecular formula C13H18N4O2 and a molecular weight of 262.31 g/mol. Its IUPAC name is N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline.

Molecular Properties

Compound NameN-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline
PubChem CID95988022
Molecular FormulaC13H18N4O2
Molecular Weight262.31 g/mol
Exact Mass262.14
IUPAC NameN-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline
SMILESO=[N+]([O-])/C(CN1CCCCC1)=N/Nc1ccccc1
InChIInChI=1S/C13H18N4O2/c18-17(19)13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/b15-13+
InChIKeyNBXDMPAVTIZRDK-FYWRMAATSA-N
XLogP2.17
TPSA70.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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 N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline?
The IUPAC name of N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline (CID 95988022) is N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline.
What is the SMILES notation for N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline?
The canonical SMILES for N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline is O=[N+]([O-])/C(CN1CCCCC1)=N/Nc1ccccc1.
What is the InChIKey of N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline?
The InChIKey is NBXDMPAVTIZRDK-FYWRMAATSA-N. The full InChI is InChI=1S/C13H18N4O2/c18-17(19)13(11-16-9-5-2-6-10-16)15-14-12-7-3-1-4-8-12/h1,3-4,7-8,14H,2,5-6,9-11H2/b15-13+.
What are the key properties of N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline?
N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline has a molecular weight of 262.31 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(1-nitro-2-piperidin-1-ylethylidene)amino]aniline is sourced from PubChem (CID 95988022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).