N-[(E)-benzylideneamino]-2-nitroaniline

C13H11N3O2 — CID 5331559

IUPACN-[(E)-benzylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C/c1ccccc1
InChIInChI=1S/C13H11N3O2/c17-16(18)13-9-5-4-8-12(13)15-14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10+
InChIKeyAOYCIAVJXPWISL-GXDHUFHOSA-N
MW241.25 g/mol
LogP3.04
Rot. Bonds4

About N-[(E)-benzylideneamino]-2-nitroaniline

N-[(E)-benzylideneamino]-2-nitroaniline (PubChem CID 5331559) has the molecular formula C13H11N3O2 and a molecular weight of 241.25 g/mol. Its IUPAC name is N-[(E)-benzylideneamino]-2-nitroaniline.

Molecular Properties

Compound NameN-[(E)-benzylideneamino]-2-nitroaniline
PubChem CID5331559
Molecular FormulaC13H11N3O2
Molecular Weight241.25 g/mol
Exact Mass241.09
IUPAC NameN-[(E)-benzylideneamino]-2-nitroaniline
SMILESO=[N+]([O-])c1ccccc1N/N=C/c1ccccc1
InChIInChI=1S/C13H11N3O2/c17-16(18)13-9-5-4-8-12(13)15-14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10+
InChIKeyAOYCIAVJXPWISL-GXDHUFHOSA-N
XLogP3.04
TPSA67.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.25
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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)-benzylideneamino]-2-nitroaniline?
The IUPAC name of N-[(E)-benzylideneamino]-2-nitroaniline (CID 5331559) is N-[(E)-benzylideneamino]-2-nitroaniline.
What is the SMILES notation for N-[(E)-benzylideneamino]-2-nitroaniline?
The canonical SMILES for N-[(E)-benzylideneamino]-2-nitroaniline is O=[N+]([O-])c1ccccc1N/N=C/c1ccccc1.
What is the InChIKey of N-[(E)-benzylideneamino]-2-nitroaniline?
The InChIKey is AOYCIAVJXPWISL-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H11N3O2/c17-16(18)13-9-5-4-8-12(13)15-14-10-11-6-2-1-3-7-11/h1-10,15H/b14-10+.
What are the key properties of N-[(E)-benzylideneamino]-2-nitroaniline?
N-[(E)-benzylideneamino]-2-nitroaniline has a molecular weight of 241.25 g/mol, XLogP of 3.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-benzylideneamino]-2-nitroaniline is sourced from PubChem (CID 5331559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).