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

C12H6Cl2N4O6 — CID 21440765

IUPACN-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O6/c13-7-2-1-3-8(14)11(7)15-12-9(17(21)22)4-6(16(19)20)5-10(12)18(23)24/h1-5,15H
InChIKeyIJQNLZBBMVXKHU-UHFFFAOYSA-N
MW373.11 g/mol
LogP4.46
Rot. Bonds5

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

N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline (PubChem CID 21440765) has the molecular formula C12H6Cl2N4O6 and a molecular weight of 373.11 g/mol. Its IUPAC name is N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
PubChem CID21440765
Molecular FormulaC12H6Cl2N4O6
Molecular Weight373.11 g/mol
Exact Mass371.97
IUPAC NameN-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Cl2N4O6/c13-7-2-1-3-8(14)11(7)15-12-9(17(21)22)4-6(16(19)20)5-10(12)18(23)24/h1-5,15H
InChIKeyIJQNLZBBMVXKHU-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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Related Compounds

2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 8576
potassium;hydride;2,4,6-trinitro-N-(2,4,6-trinitrophenyl)aniline
CID 173446524
2,4,6-trinitro-N-(4-nitrophenyl)aniline
CID 631601
3-chloro-N-(2,6-dichlorophenyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21321500
N-(2-chlorophenyl)-2,4-dinitro-6-(trifluoromethyl)aniline
CID 22769746
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
benzene;2-chloro-1,3,5-trinitrobenzene
CID 160949015
3-chloro-N-(2,4-dinitrophenyl)-2-methylaniline
CID 2838871
2-chloro-N-(2,6-dichlorophenyl)-5-nitropyrimidin-4-amine
CID 114043345
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline
CID 21440771
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795
N-(2-chlorophenyl)-3,5-dinitropyridin-2-amine
CID 2837278

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline (CID 21440765) is N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2c(Cl)cccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline?
The InChIKey is IJQNLZBBMVXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Cl2N4O6/c13-7-2-1-3-8(14)11(7)15-12-9(17(21)22)4-6(16(19)20)5-10(12)18(23)24/h1-5,15H.
What are the key properties of N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline?
N-(2,6-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-(2,6-dichlorophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 21440765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).