(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide

C13H14N6O3 — CID 6418735

IUPAC(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccc([N+](=O)[O-])cc1)\N1CCOCC1
InChIInChI=1S/C13H14N6O3/c14-9-12(13(15)18-5-7-22-8-6-18)17-16-10-1-3-11(4-2-10)19(20)21/h1-4,15-16H,5-8H2/b15-13-,17-12+
InChIKeyVWRFFODMCGNFPU-WUEPNDDFSA-N
MW302.29 g/mol
LogP1.20
Rot. Bonds4

About (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide

(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide (PubChem CID 6418735) has the molecular formula C13H14N6O3 and a molecular weight of 302.29 g/mol. Its IUPAC name is (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide.

Molecular Properties

Compound Name(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide
PubChem CID6418735
Molecular FormulaC13H14N6O3
Molecular Weight302.29 g/mol
Exact Mass302.11
IUPAC Name(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide
SMILES[H]/N=C(C(/C#N)=N/Nc1ccc([N+](=O)[O-])cc1)\N1CCOCC1
InChIInChI=1S/C13H14N6O3/c14-9-12(13(15)18-5-7-22-8-6-18)17-16-10-1-3-11(4-2-10)19(20)21/h1-4,15-16H,5-8H2/b15-13-,17-12+
InChIKeyVWRFFODMCGNFPU-WUEPNDDFSA-N
XLogP1.20
TPSA127.64 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.29
LogP ≤ 51.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide?
The IUPAC name of (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide (CID 6418735) is (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide.
What is the SMILES notation for (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide?
The canonical SMILES for (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide is [H]/N=C(C(/C#N)=N/Nc1ccc([N+](=O)[O-])cc1)\N1CCOCC1.
What is the InChIKey of (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide?
The InChIKey is VWRFFODMCGNFPU-WUEPNDDFSA-N. The full InChI is InChI=1S/C13H14N6O3/c14-9-12(13(15)18-5-7-22-8-6-18)17-16-10-1-3-11(4-2-10)19(20)21/h1-4,15-16H,5-8H2/b15-13-,17-12+.
What are the key properties of (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide?
(1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide has a molecular weight of 302.29 g/mol, XLogP of 1.20, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1E)-2-imino-2-morpholin-4-yl-N-(4-nitroanilino)ethanimidoyl cyanide is sourced from PubChem (CID 6418735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).