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

C12H7Cl2N3O4 — CID 46854090

IUPAC5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C12H7Cl2N3O4/c13-7-1-3-8(4-2-7)15-10-5-9(14)11(16(18)19)6-12(10)17(20)21/h1-6,15H
InChIKeyLNQVHENYILLAKU-UHFFFAOYSA-N
MW328.11 g/mol
LogP4.55
Rot. Bonds4

About 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline

5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline (PubChem CID 46854090) has the molecular formula C12H7Cl2N3O4 and a molecular weight of 328.11 g/mol. Its IUPAC name is 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline.

Molecular Properties

Compound Name5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline
PubChem CID46854090
Molecular FormulaC12H7Cl2N3O4
Molecular Weight328.11 g/mol
Exact Mass326.98
IUPAC Name5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Cl
InChIInChI=1S/C12H7Cl2N3O4/c13-7-1-3-8(4-2-7)15-10-5-9(14)11(16(18)19)6-12(10)17(20)21/h1-6,15H
InChIKeyLNQVHENYILLAKU-UHFFFAOYSA-N
XLogP4.55
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.11
LogP ≤ 54.55
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 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline?
The IUPAC name of 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline (CID 46854090) is 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline.
What is the SMILES notation for 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline?
The canonical SMILES for 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2)cc1Cl.
What is the InChIKey of 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline?
The InChIKey is LNQVHENYILLAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7Cl2N3O4/c13-7-1-3-8(4-2-7)15-10-5-9(14)11(16(18)19)6-12(10)17(20)21/h1-6,15H.
What are the key properties of 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline?
5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline has a molecular weight of 328.11 g/mol, XLogP of 4.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(4-chlorophenyl)-2,4-dinitroaniline is sourced from PubChem (CID 46854090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).