4-chloro-2,6-dinitro-N-phenylaniline

C12H8ClN3O4 — CID 2823808

IUPAC4-chloro-2,6-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C12H8ClN3O4/c13-8-6-10(15(17)18)12(11(7-8)16(19)20)14-9-4-2-1-3-5-9/h1-7,14H
InChIKeyKJRXTDZKSMARIF-UHFFFAOYSA-N
MW293.67 g/mol
LogP3.90
Rot. Bonds4

About 4-chloro-2,6-dinitro-N-phenylaniline

4-chloro-2,6-dinitro-N-phenylaniline (PubChem CID 2823808) has the molecular formula C12H8ClN3O4 and a molecular weight of 293.67 g/mol. Its IUPAC name is 4-chloro-2,6-dinitro-N-phenylaniline.

Molecular Properties

Compound Name4-chloro-2,6-dinitro-N-phenylaniline
PubChem CID2823808
Molecular FormulaC12H8ClN3O4
Molecular Weight293.67 g/mol
Exact Mass293.02
IUPAC Name4-chloro-2,6-dinitro-N-phenylaniline
SMILESO=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1
InChIInChI=1S/C12H8ClN3O4/c13-8-6-10(15(17)18)12(11(7-8)16(19)20)14-9-4-2-1-3-5-9/h1-7,14H
InChIKeyKJRXTDZKSMARIF-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 4-chloro-2,6-dinitro-N-phenylaniline?
The IUPAC name of 4-chloro-2,6-dinitro-N-phenylaniline (CID 2823808) is 4-chloro-2,6-dinitro-N-phenylaniline.
What is the SMILES notation for 4-chloro-2,6-dinitro-N-phenylaniline?
The canonical SMILES for 4-chloro-2,6-dinitro-N-phenylaniline is O=[N+]([O-])c1cc(Cl)cc([N+](=O)[O-])c1Nc1ccccc1.
What is the InChIKey of 4-chloro-2,6-dinitro-N-phenylaniline?
The InChIKey is KJRXTDZKSMARIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClN3O4/c13-8-6-10(15(17)18)12(11(7-8)16(19)20)14-9-4-2-1-3-5-9/h1-7,14H.
What are the key properties of 4-chloro-2,6-dinitro-N-phenylaniline?
4-chloro-2,6-dinitro-N-phenylaniline 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 4-chloro-2,6-dinitro-N-phenylaniline is sourced from PubChem (CID 2823808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).