N-[(E)-ethylideneamino]-2,4-dinitroaniline

C8H8N4O4 — CID 5367495

IUPACN-[(E)-ethylideneamino]-2,4-dinitroaniline
SMILESC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3/b9-2+
InChIKeyONBOQRNOMHHDFB-XNWCZRBMSA-N
MW224.18 g/mol
LogP1.92
Rot. Bonds4

About N-[(E)-ethylideneamino]-2,4-dinitroaniline

N-[(E)-ethylideneamino]-2,4-dinitroaniline (PubChem CID 5367495) has the molecular formula C8H8N4O4 and a molecular weight of 224.18 g/mol. Its IUPAC name is N-[(E)-ethylideneamino]-2,4-dinitroaniline.

Molecular Properties

Compound NameN-[(E)-ethylideneamino]-2,4-dinitroaniline
PubChem CID5367495
Molecular FormulaC8H8N4O4
Molecular Weight224.18 g/mol
Exact Mass224.05
IUPAC NameN-[(E)-ethylideneamino]-2,4-dinitroaniline
SMILESC/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3/b9-2+
InChIKeyONBOQRNOMHHDFB-XNWCZRBMSA-N
XLogP1.92
TPSA110.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.18
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 N-[(E)-ethylideneamino]-2,4-dinitroaniline?
The IUPAC name of N-[(E)-ethylideneamino]-2,4-dinitroaniline (CID 5367495) is N-[(E)-ethylideneamino]-2,4-dinitroaniline.
What is the SMILES notation for N-[(E)-ethylideneamino]-2,4-dinitroaniline?
The canonical SMILES for N-[(E)-ethylideneamino]-2,4-dinitroaniline is C/C=N/Nc1ccc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of N-[(E)-ethylideneamino]-2,4-dinitroaniline?
The InChIKey is ONBOQRNOMHHDFB-XNWCZRBMSA-N. The full InChI is InChI=1S/C8H8N4O4/c1-2-9-10-7-4-3-6(11(13)14)5-8(7)12(15)16/h2-5,10H,1H3/b9-2+.
What are the key properties of N-[(E)-ethylideneamino]-2,4-dinitroaniline?
N-[(E)-ethylideneamino]-2,4-dinitroaniline has a molecular weight of 224.18 g/mol, XLogP of 1.92, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-ethylideneamino]-2,4-dinitroaniline is sourced from PubChem (CID 5367495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).