N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline

C13H9BrClIN2O2 — CID 107606555

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc(I)cc2Cl)c1
InChIInChI=1S/C13H9BrClIN2O2/c14-9-3-8(4-11(5-9)18(19)20)7-17-13-2-1-10(16)6-12(13)15/h1-6,17H,7H2
InChIKeyLJEIWMZBDAZWME-UHFFFAOYSA-N
MW467.49 g/mol
LogP5.23
Rot. Bonds4

About N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline

N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline (PubChem CID 107606555) has the molecular formula C13H9BrClIN2O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
PubChem CID107606555
Molecular FormulaC13H9BrClIN2O2
Molecular Weight467.49 g/mol
Exact Mass465.86
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc(I)cc2Cl)c1
InChIInChI=1S/C13H9BrClIN2O2/c14-9-3-8(4-11(5-9)18(19)20)7-17-13-2-1-10(16)6-12(13)15/h1-6,17H,7H2
InChIKeyLJEIWMZBDAZWME-UHFFFAOYSA-N
XLogP5.23
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
CID 103350554
N-[(3-bromo-5-nitrophenyl)methyl]-4-chloroaniline
CID 103350487
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
2-chloro-N-[(3,5-dichlorophenyl)methyl]-4-nitroaniline
CID 60789540
N-[(3-bromo-5-nitrophenyl)methyl]-2-fluoroaniline
CID 103350497
N-[(3-bromo-5-nitrophenyl)methyl]-2-methylaniline
CID 103350523
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543
N-[(3-bromo-5-nitrophenyl)methyl]thiophen-3-amine
CID 103350889
2-chloro-N-[(3,5-dibromo-4-ethoxyphenyl)methyl]-4-iodoaniline
CID 63445412

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline (CID 107606555) is N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline is O=[N+]([O-])c1cc(Br)cc(CNc2ccc(I)cc2Cl)c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline?
The InChIKey is LJEIWMZBDAZWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrClIN2O2/c14-9-3-8(4-11(5-9)18(19)20)7-17-13-2-1-10(16)6-12(13)15/h1-6,17H,7H2.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline?
N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline has a molecular weight of 467.49 g/mol, XLogP of 5.23, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline is sourced from PubChem (CID 107606555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).