2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline

C13H9BrCl2N2O2 — CID 81280840

IUPAC2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2N2O2/c14-11-3-1-10(16)6-12(11)17-7-8-5-9(15)2-4-13(8)18(19)20/h1-6,17H,7H2
InChIKeyNRHQCFXXGCRSIN-UHFFFAOYSA-N
MW376.04 g/mol
LogP5.28
Rot. Bonds4

About 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline

2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline (PubChem CID 81280840) has the molecular formula C13H9BrCl2N2O2 and a molecular weight of 376.04 g/mol. Its IUPAC name is 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
PubChem CID81280840
Molecular FormulaC13H9BrCl2N2O2
Molecular Weight376.04 g/mol
Exact Mass373.92
IUPAC Name2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1CNc1cc(Cl)ccc1Br
InChIInChI=1S/C13H9BrCl2N2O2/c14-11-3-1-10(16)6-12(11)17-7-8-5-9(15)2-4-13(8)18(19)20/h1-6,17H,7H2
InChIKeyNRHQCFXXGCRSIN-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

3-bromo-4-[(5-chloro-2-nitrophenyl)methylamino]benzonitrile
CID 107789479
2-bromo-N-[(5-bromo-2-nitrophenyl)methyl]-5-methylaniline
CID 82761309
2-bromo-N-[(2-bromo-4-chlorophenyl)methyl]-4-methyl-5-nitroaniline
CID 104814812
5-chloro-N-[(4-chloro-2-fluorophenyl)methyl]-2-nitroaniline
CID 114841688
2-bromo-5-chloro-N-[(5-nitrofuran-2-yl)methyl]aniline
CID 81271060
4-[(2-bromo-5-chlorophenyl)methylamino]-3-nitrobenzonitrile
CID 79027088
2-[(2-bromo-4-methyl-5-nitroanilino)methyl]-4-chlorophenol
CID 104815103
N-[(3-bromo-4-fluorophenyl)methyl]-5-chloro-2-nitroaniline
CID 43686072
2-bromo-5-chloro-N-[(3-nitrophenyl)methyl]aniline
CID 81264262
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-5-chloro-2-nitroaniline
CID 102832265
N-[(5-chloro-2-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 78998749
N-[(5-chloro-2-nitrophenyl)methyl]-3,4-dimethylaniline
CID 78998883

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline (CID 81280840) is 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(Cl)cc1CNc1cc(Cl)ccc1Br.
What is the InChIKey of 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline?
The InChIKey is NRHQCFXXGCRSIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrCl2N2O2/c14-11-3-1-10(16)6-12(11)17-7-8-5-9(15)2-4-13(8)18(19)20/h1-6,17H,7H2.
What are the key properties of 2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline?
2-bromo-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline 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-5-chloro-N-[(5-chloro-2-nitrophenyl)methyl]aniline is sourced from PubChem (CID 81280840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).