N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline

C13H10BrClN2O2 — CID 43718810

IUPACN-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H10BrClN2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2
InChIKeyJYODAJHLBHJKDQ-UHFFFAOYSA-N
MW341.59 g/mol
LogP4.62
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline

N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline (PubChem CID 43718810) has the molecular formula C13H10BrClN2O2 and a molecular weight of 341.59 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
PubChem CID43718810
Molecular FormulaC13H10BrClN2O2
Molecular Weight341.59 g/mol
Exact Mass339.96
IUPAC NameN-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Br)cc2)c1
InChIInChI=1S/C13H10BrClN2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2
InChIKeyJYODAJHLBHJKDQ-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-chloro-N-[(4-chlorophenyl)methyl]-5-nitroaniline
CID 43718811
2-chloro-N-[(4-ethylphenyl)methyl]-5-nitroaniline
CID 43718825
2-chloro-N-[(3,4-dimethylphenyl)methyl]-5-nitroaniline
CID 43785643
2-chloro-N-[(3-chloro-4-fluorophenyl)methyl]-5-nitroaniline
CID 81144865
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-chloro-5-nitro-N-[(3,4,5-trifluorophenyl)methyl]aniline
CID 63050855
N-[(4-bromophenyl)methyl]-N'-(2-chloro-4-nitrophenyl)ethane-1,2-diamine
CID 4717635
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
2-chloro-N-[(3-fluoro-4-methylphenyl)methyl]-5-nitroaniline
CID 63645538
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
2-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-5-nitroaniline
CID 43785645
2-chloro-N-ethyl-5-nitroaniline
CID 43718971

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline (CID 43718810) is N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline is O=[N+]([O-])c1ccc(Cl)c(NCc2ccc(Br)cc2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline?
The InChIKey is JYODAJHLBHJKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrClN2O2/c14-10-3-1-9(2-4-10)8-16-13-7-11(17(18)19)5-6-12(13)15/h1-7,16H,8H2.
What are the key properties of N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline?
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline 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 N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline is sourced from PubChem (CID 43718810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).