2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline

C13H9BrCl2N2O2 — CID 43742260

IUPAC2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrCl2N2O2/c14-11-6-10(18(19)20)3-4-13(11)17-7-8-1-2-9(15)5-12(8)16/h1-6,17H,7H2
InChIKeyYMYCMGVDURHYBR-UHFFFAOYSA-N
MW376.04 g/mol
LogP5.28
Rot. Bonds4

About 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline

2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline (PubChem CID 43742260) has the molecular formula C13H9BrCl2N2O2 and a molecular weight of 376.04 g/mol. Its IUPAC name is 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline.

Molecular Properties

Compound Name2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
PubChem CID43742260
Molecular FormulaC13H9BrCl2N2O2
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline
SMILESO=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1
InChIInChI=1S/C13H9BrCl2N2O2/c14-11-6-10(18(19)20)3-4-13(11)17-7-8-1-2-9(15)5-12(8)16/h1-6,17H,7H2
InChIKeyYMYCMGVDURHYBR-UHFFFAOYSA-N
XLogP5.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.04
LogP ≤ 55.28
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

2-bromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63490140
2-[(2,4-dichlorophenyl)methylamino]-4-nitrobenzenesulfonamide
CID 133462753
4-chloro-N-[(2,4-dichlorophenyl)methyl]-2-nitroaniline
CID 43218114
2,4-dibromo-N-[(2-chloro-5-nitrophenyl)methyl]aniline
CID 43683133
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048
2-bromo-N-[(2-bromophenyl)methyl]-4-nitroaniline
CID 43742303
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
N-[(4-chloro-2-fluorophenyl)methyl]-2-fluoro-4-nitroaniline
CID 114842224
3-bromo-4-[(2,4-dichlorophenyl)methylamino]benzonitrile
CID 43722738
2-bromo-4-nitro-N-[(2-nitrophenyl)methyl]aniline
CID 43742189
2,6-dibromo-N-[(2-chloro-4-nitrophenyl)methyl]-4-methylaniline
CID 63488167
2-bromo-4-chloro-N-[(2-chloro-4-fluorophenyl)methyl]aniline
CID 81270505

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline?
The IUPAC name of 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline (CID 43742260) is 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline.
What is the SMILES notation for 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline?
The canonical SMILES for 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline is O=[N+]([O-])c1ccc(NCc2ccc(Cl)cc2Cl)c(Br)c1.
What is the InChIKey of 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline?
The InChIKey is YMYCMGVDURHYBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2/c14-11-6-10(18(19)20)3-4-13(11)17-7-8-1-2-9(15)5-12(8)16/h1-6,17H,7H2.
What are the key properties of 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline?
2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline has a molecular weight of 376.04 g/mol, XLogP of 5.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(2,4-dichlorophenyl)methyl]-4-nitroaniline is sourced from PubChem (CID 43742260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).