N-(3,4-dibromophenyl)-2,4,6-trinitroaniline

C12H6Br2N4O6 — CID 21440771

IUPACN-(3,4-dibromophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Br)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Br2N4O6/c13-8-2-1-6(3-9(8)14)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeyPVWBPYYLFUQYCB-UHFFFAOYSA-N
MW462.01 g/mol
LogP4.68
Rot. Bonds5

About N-(3,4-dibromophenyl)-2,4,6-trinitroaniline

N-(3,4-dibromophenyl)-2,4,6-trinitroaniline (PubChem CID 21440771) has the molecular formula C12H6Br2N4O6 and a molecular weight of 462.01 g/mol. Its IUPAC name is N-(3,4-dibromophenyl)-2,4,6-trinitroaniline.

Molecular Properties

Compound NameN-(3,4-dibromophenyl)-2,4,6-trinitroaniline
PubChem CID21440771
Molecular FormulaC12H6Br2N4O6
Molecular Weight462.01 g/mol
Exact Mass459.87
IUPAC NameN-(3,4-dibromophenyl)-2,4,6-trinitroaniline
SMILESO=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Br)c(Br)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C12H6Br2N4O6/c13-8-2-1-6(3-9(8)14)15-12-10(17(21)22)4-7(16(19)20)5-11(12)18(23)24/h1-5,15H
InChIKeyPVWBPYYLFUQYCB-UHFFFAOYSA-N
XLogP4.68
TPSA141.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.01
LogP ≤ 54.68
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-(4-nitrophenyl)aniline
CID 631601
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
N-(2,6-dichlorophenyl)-2,4,6-trinitroaniline
CID 21440765
1-N,3-N-bis(2,6-dinitrophenyl)benzene-1,3-diamine
CID 102533464
3,5-dinitro-2-(4-sulfamoylanilino)benzoic acid
CID 2834850
2,4,6-trinitro-N-[3-(1,1,2,2,2-pentafluoroethoxy)phenyl]aniline
CID 20554521
2-(3,4-dimethylanilino)-3,5-dinitrobenzoyl chloride
CID 132593329
N-(2-fluorophenyl)-2,4,6-trinitroaniline
CID 3312335
2,4,6-trinitro-N-[3-(1,1,2,2-tetrafluoroethoxy)phenyl]aniline
CID 12807399
N-naphthalen-1-yl-4-(2,4,6-trinitroanilino)benzamide
CID 2840888
N-(2,4,6-trinitroanilino)hydroxylamine
CID 174855795

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dibromophenyl)-2,4,6-trinitroaniline?
The IUPAC name of N-(3,4-dibromophenyl)-2,4,6-trinitroaniline (CID 21440771) is N-(3,4-dibromophenyl)-2,4,6-trinitroaniline.
What is the SMILES notation for N-(3,4-dibromophenyl)-2,4,6-trinitroaniline?
The canonical SMILES for N-(3,4-dibromophenyl)-2,4,6-trinitroaniline is O=[N+]([O-])c1cc([N+](=O)[O-])c(Nc2ccc(Br)c(Br)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-(3,4-dibromophenyl)-2,4,6-trinitroaniline?
The InChIKey is PVWBPYYLFUQYCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H6Br2N4O6/c13-8-2-1-6(3-9(8)14)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-(3,4-dibromophenyl)-2,4,6-trinitroaniline?
N-(3,4-dibromophenyl)-2,4,6-trinitroaniline has a molecular weight of 462.01 g/mol, XLogP of 4.68, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dibromophenyl)-2,4,6-trinitroaniline is sourced from PubChem (CID 21440771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).