2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline

C13H9Br3N2O2 — CID 114381168

IUPAC2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C13H9Br3N2O2/c14-9-3-4-12(11(16)5-9)17-7-8-1-2-10(15)6-13(8)18(19)20/h1-6,17H,7H2
InChIKeyFWZHZKIDQOLYPP-UHFFFAOYSA-N
MW464.94 g/mol
LogP5.49
Rot. Bonds4

About 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline

2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline (PubChem CID 114381168) has the molecular formula C13H9Br3N2O2 and a molecular weight of 464.94 g/mol. Its IUPAC name is 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
PubChem CID114381168
Molecular FormulaC13H9Br3N2O2
Molecular Weight464.94 g/mol
Exact Mass461.82
IUPAC Name2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)cc1Br
InChIInChI=1S/C13H9Br3N2O2/c14-9-3-4-12(11(16)5-9)17-7-8-1-2-10(15)6-13(8)18(19)20/h1-6,17H,7H2
InChIKeyFWZHZKIDQOLYPP-UHFFFAOYSA-N
XLogP5.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.94
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoroaniline
CID 107609833
N-[(4-bromo-2-nitrophenyl)methyl]-2-fluoroaniline
CID 114381000
2-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-methylaniline
CID 114381444
N-[(4-bromo-2-nitrophenyl)methyl]-2,3,5-trifluoroaniline
CID 114381283
(4-bromo-2-nitrophenyl)methylhydrazine
CID 114380923
N-[(4-bromo-2-nitrophenyl)methyl]-2,5-difluoro-4-methylaniline
CID 103585093
4-[(4-bromo-2-nitrophenyl)methylamino]-3-fluorobenzonitrile
CID 114381443
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylaniline
CID 114381023
2,4-dibromo-N-[(4-methyl-3-nitrophenyl)methyl]aniline
CID 43780849
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
4-bromo-N-[(4-bromo-2-nitrophenyl)methyl]-3-fluoroaniline
CID 114381370
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189

Frequently Asked Questions

What is the IUPAC name of 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline?
The IUPAC name of 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline (CID 114381168) is 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1cc(Br)ccc1CNc1ccc(Br)cc1Br.
What is the InChIKey of 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline?
The InChIKey is FWZHZKIDQOLYPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br3N2O2/c14-9-3-4-12(11(16)5-9)17-7-8-1-2-10(15)6-13(8)18(19)20/h1-6,17H,7H2.
What are the key properties of 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline?
2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline has a molecular weight of 464.94 g/mol, XLogP of 5.49, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dibromo-N-[(4-bromo-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 114381168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).