2-chloro-N-[(E)-1-nitroethylideneamino]aniline

C8H8ClN3O2 — CID 170698173

IUPAC2-chloro-N-[(E)-1-nitroethylideneamino]aniline
SMILESC/C(=N\Nc1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8ClN3O2/c1-6(12(13)14)10-11-8-5-3-2-4-7(8)9/h2-5,11H,1H3/b10-6+
InChIKeyTUBZYZIXJVUAAE-UXBLZVDNSA-N
MW213.62 g/mol
LogP2.36
Rot. Bonds2

About 2-chloro-N-[(E)-1-nitroethylideneamino]aniline

2-chloro-N-[(E)-1-nitroethylideneamino]aniline (PubChem CID 170698173) has the molecular formula C8H8ClN3O2 and a molecular weight of 213.62 g/mol. Its IUPAC name is 2-chloro-N-[(E)-1-nitroethylideneamino]aniline.

Molecular Properties

Compound Name2-chloro-N-[(E)-1-nitroethylideneamino]aniline
PubChem CID170698173
Molecular FormulaC8H8ClN3O2
Molecular Weight213.62 g/mol
Exact Mass213.03
IUPAC Name2-chloro-N-[(E)-1-nitroethylideneamino]aniline
SMILESC/C(=N\Nc1ccccc1Cl)[N+](=O)[O-]
InChIInChI=1S/C8H8ClN3O2/c1-6(12(13)14)10-11-8-5-3-2-4-7(8)9/h2-5,11H,1H3/b10-6+
InChIKeyTUBZYZIXJVUAAE-UXBLZVDNSA-N
XLogP2.36
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.62
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze 2-chloro-N-[(E)-1-nitroethylideneamino]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(E)-1-nitroethylideneamino]aniline?
The IUPAC name of 2-chloro-N-[(E)-1-nitroethylideneamino]aniline (CID 170698173) is 2-chloro-N-[(E)-1-nitroethylideneamino]aniline.
What is the SMILES notation for 2-chloro-N-[(E)-1-nitroethylideneamino]aniline?
The canonical SMILES for 2-chloro-N-[(E)-1-nitroethylideneamino]aniline is C/C(=N\Nc1ccccc1Cl)[N+](=O)[O-].
What is the InChIKey of 2-chloro-N-[(E)-1-nitroethylideneamino]aniline?
The InChIKey is TUBZYZIXJVUAAE-UXBLZVDNSA-N. The full InChI is InChI=1S/C8H8ClN3O2/c1-6(12(13)14)10-11-8-5-3-2-4-7(8)9/h2-5,11H,1H3/b10-6+.
What are the key properties of 2-chloro-N-[(E)-1-nitroethylideneamino]aniline?
2-chloro-N-[(E)-1-nitroethylideneamino]aniline has a molecular weight of 213.62 g/mol, XLogP of 2.36, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(E)-1-nitroethylideneamino]aniline is sourced from PubChem (CID 170698173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).