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

C13H9Br2ClN2O2 — CID 103350554

IUPAC4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-9-1-2-13(12(16)6-9)17-7-8-3-10(15)5-11(4-8)18(19)20/h1-6,17H,7H2
InChIKeyRIAGQQZNVZBZSU-UHFFFAOYSA-N
MW420.49 g/mol
LogP5.39
Rot. Bonds4

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

4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline (PubChem CID 103350554) has the molecular formula C13H9Br2ClN2O2 and a molecular weight of 420.49 g/mol. Its IUPAC name is 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
PubChem CID103350554
Molecular FormulaC13H9Br2ClN2O2
Molecular Weight420.49 g/mol
Exact Mass417.87
IUPAC Name4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline
SMILESO=[N+]([O-])c1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H9Br2ClN2O2/c14-9-1-2-13(12(16)6-9)17-7-8-3-10(15)5-11(4-8)18(19)20/h1-6,17H,7H2
InChIKeyRIAGQQZNVZBZSU-UHFFFAOYSA-N
XLogP5.39
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.49
LogP ≤ 55.39
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'}

Analyze 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline 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

N-[(3-bromo-5-nitrophenyl)methyl]-2-chloro-4-iodoaniline
CID 107606555
5-bromo-2-chloro-N-[(3-fluoro-5-nitrophenyl)methyl]aniline
CID 115980452
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
4-bromo-N-[(3-bromo-5-fluorophenyl)methyl]-2-chloroaniline
CID 79710392
N-[(3-bromo-5-nitrophenyl)methyl]-2-ethylaniline
CID 103350508
2,4-dichloro-N-[(3-methoxy-5-nitrophenyl)methyl]aniline
CID 81146124
N-[(5-bromo-2-methoxyphenyl)methyl]-2-chloro-4-nitroaniline
CID 43686199
N-[(3-bromo-5-nitrophenyl)methyl]-2,6-difluoroaniline
CID 103350543

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline?
The IUPAC name of 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline (CID 103350554) is 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline.
What is the SMILES notation for 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline?
The canonical SMILES for 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline is O=[N+]([O-])c1cc(Br)cc(CNc2ccc(Br)cc2Cl)c1.
What is the InChIKey of 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline?
The InChIKey is RIAGQQZNVZBZSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Br2ClN2O2/c14-9-1-2-13(12(16)6-9)17-7-8-3-10(15)5-11(4-8)18(19)20/h1-6,17H,7H2.
What are the key properties of 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline?
4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline has a molecular weight of 420.49 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(3-bromo-5-nitrophenyl)methyl]-2-chloroaniline is sourced from PubChem (CID 103350554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).