N-(4-chlorophenyl)-2,4-dinitroaniline

C12H8ClN3O4 — CID 626237

IUPACN-(4-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKeyVHZNNEILGNYNNG-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.90
Rot. Bonds4

About N-(4-chlorophenyl)-2,4-dinitroaniline

N-(4-chlorophenyl)-2,4-dinitroaniline (PubChem CID 626237) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2,4-dinitroaniline.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2,4-dinitroaniline
PubChem CID626237
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC NameN-(4-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H8ClN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H
InChIKeyVHZNNEILGNYNNG-UHFFFAOYSA-N
XLogP3.90
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.67
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(4-chlorophenyl)-2,4-dinitroaniline?
The IUPAC name of N-(4-chlorophenyl)-2,4-dinitroaniline (CID 626237) is N-(4-chlorophenyl)-2,4-dinitroaniline.
What is the SMILES notation for N-(4-chlorophenyl)-2,4-dinitroaniline?
The canonical SMILES for N-(4-chlorophenyl)-2,4-dinitroaniline is O=[N+]([O-])c1ccc(Nc2ccc(Cl)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-chlorophenyl)-2,4-dinitroaniline?
The InChIKey is VHZNNEILGNYNNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-8-1-3-9(4-2-8)14-11-6-5-10(15(17)18)7-12(11)16(19)20/h1-7,14H.
What are the key properties of N-(4-chlorophenyl)-2,4-dinitroaniline?
N-(4-chlorophenyl)-2,4-dinitroaniline has a molecular weight of 293.67 g/mol, XLogP of 3.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2,4-dinitroaniline is sourced from PubChem (CID 626237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).