(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide

C14H16N6O2 — CID 6418905

IUPAC(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1[N+](=O)[O-])\N1CCCCC1
InChIInChI=1S/C14H16N6O2/c15-10-12(14(16)19-8-4-1-5-9-19)18-17-11-6-2-3-7-13(11)20(21)22/h2-3,6-7,16-17H,1,4-5,8-9H2/b16-14-,18-12+
InChIKeyPVLVDXARLIFVPR-JCOWKLTKSA-N
MW300.32 g/mol
LogP2.35
Rot. Bonds4

About (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide

(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide (PubChem CID 6418905) has the molecular formula C14H16N6O2 and a molecular weight of 300.32 g/mol. Its IUPAC name is (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide
PubChem CID6418905
Molecular FormulaC14H16N6O2
Molecular Weight300.32 g/mol
Exact Mass300.13
IUPAC Name(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccccc1[N+](=O)[O-])\N1CCCCC1
InChIInChI=1S/C14H16N6O2/c15-10-12(14(16)19-8-4-1-5-9-19)18-17-11-6-2-3-7-13(11)20(21)22/h2-3,6-7,16-17H,1,4-5,8-9H2/b16-14-,18-12+
InChIKeyPVLVDXARLIFVPR-JCOWKLTKSA-N
XLogP2.35
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'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 (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide?
The IUPAC name of (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide (CID 6418905) is (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide?
The canonical SMILES for (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1ccccc1[N+](=O)[O-])\N1CCCCC1.
What is the InChIKey of (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide?
The InChIKey is PVLVDXARLIFVPR-JCOWKLTKSA-N. The full InChI is InChI=1S/C14H16N6O2/c15-10-12(14(16)19-8-4-1-5-9-19)18-17-11-6-2-3-7-13(11)20(21)22/h2-3,6-7,16-17H,1,4-5,8-9H2/b16-14-,18-12+.
What are the key properties of (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide?
(1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide has a molecular weight of 300.32 g/mol, XLogP of 2.35, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-imino-N-(2-nitroanilino)-2-piperidin-1-ylethanimidoyl cyanide is sourced from PubChem (CID 6418905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).