2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline

C13H10BrClN2O2 — CID 103478097

IUPAC2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C13H10BrClN2O2/c14-13-11(15)2-1-3-12(13)16-8-9-4-6-10(7-5-9)17(18)19/h1-7,16H,8H2
InChIKeyCYAJDKWGLLZTEV-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.62
Rot. Bonds4

About 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline

2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline (PubChem CID 103478097) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline.

Molecular Properties

Compound Name2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
PubChem CID103478097
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC Name2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline
SMILESO=[N+]([O-])c1ccc(CNc2cccc(Cl)c2Br)cc1
InChIInChI=1S/C13H10BrClN2O2/c14-13-11(15)2-1-3-12(13)16-8-9-4-6-10(7-5-9)17(18)19/h1-7,16H,8H2
InChIKeyCYAJDKWGLLZTEV-UHFFFAOYSA-N
XLogP4.62
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.59
LogP ≤ 54.62
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-3-chloro-N-[(4-chloro-3-nitrophenyl)methyl]aniline
CID 103478945
3-chloro-2-N,2-N-dimethyl-1-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43739674
N-benzyl-2-bromo-3-chloroaniline
CID 103477865
4-[(2-bromo-3-chloroanilino)methyl]benzoic acid
CID 103478689
2-bromo-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 114884458
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
3-chloro-2-methyl-N-[[4-[(4-nitrophenyl)methoxy]phenyl]methyl]aniline
CID 126121846
2-bromo-3-chloro-N-[[4-(2-methylpropyl)phenyl]methyl]aniline
CID 103478270
N-[(2-bromo-4-nitrophenyl)methyl]-2,3-dichloroaniline
CID 60791051
2-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-bromo-N-[(3-bromo-4-fluorophenyl)methyl]-3-chloroaniline
CID 103478325
2-methyl-6-[(4-nitrophenyl)methylamino]benzonitrile
CID 107803143

Frequently Asked Questions

What is the IUPAC name of 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline?
The IUPAC name of 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline (CID 103478097) is 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline.
What is the SMILES notation for 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline?
The canonical SMILES for 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline is O=[N+]([O-])c1ccc(CNc2cccc(Cl)c2Br)cc1.
What is the InChIKey of 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline?
The InChIKey is CYAJDKWGLLZTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-13-11(15)2-1-3-12(13)16-8-9-4-6-10(7-5-9)17(18)19/h1-7,16H,8H2.
What are the key properties of 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline?
2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline has a molecular weight of 341.59 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-3-chloro-N-[(4-nitrophenyl)methyl]aniline is sourced from PubChem (CID 103478097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).