N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline

C12H6Cl2N4O6 — CID 3325454

IUPACN-(2,4-dichlorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeySFESDZXJAVBGKF-UHFFFAOYSA-N
MW373.11 g/mol
LogP4.46
Rot. Bonds5

About N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline

N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline (PubChem CID 3325454) has the molecular formula C12H6Cl2N4O6 and a molecular weight of 373.11 g/mol. Its IUPAC name is N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2,4-dichlorophenyl)-2,4,6-trinitroaniline
PubChem CID3325454
Molecular FormulaC12H6Cl2N4O6
Molecular Weight373.11 g/mol
Exact Mass371.97
IUPAC NameN-(2,4-dichlorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeySFESDZXJAVBGKF-UHFFFAOYSA-N
XLogP4.46
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.11
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2,4-dichlorophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline (CID 3325454) is N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Cl)cc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline?
The InChIKey is SFESDZXJAVBGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O6/c13-6-1-2-9(8(14)3-6)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H.
What are the key properties of N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline?
N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline has a molecular weight of 373.11 g/mol, XLogP of 4.46, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dichlorophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 3325454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).