N-bromo-5-chloro-N-iodo-2-nitroaniline

C6H3BrClIN2O2 — CID 87294492

IUPACN-bromo-5-chloro-N-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1N(Br)I
InChIInChI=1S/C6H3BrClIN2O2/c7-10(9)6-3-4(8)1-2-5(6)11(12)13/h1-3H
InChIKeyRTWCYRIIBXHPBX-UHFFFAOYSA-N
MW377.36 g/mol
LogP3.71
Rot. Bonds2

About N-bromo-5-chloro-N-iodo-2-nitroaniline

N-bromo-5-chloro-N-iodo-2-nitroaniline (PubChem CID 87294492) has the molecular formula C6H3BrClIN2O2 and a molecular weight of 377.36 g/mol. Its IUPAC name is N-bromo-5-chloro-N-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-bromo-5-chloro-N-iodo-2-nitroaniline
PubChem CID87294492
Molecular FormulaC6H3BrClIN2O2
Molecular Weight377.36 g/mol
Exact Mass375.81
IUPAC NameN-bromo-5-chloro-N-iodo-2-nitroaniline
SMILESO=[N+]([O-])c1ccc(Cl)cc1N(Br)I
InChIInChI=1S/C6H3BrClIN2O2/c7-10(9)6-3-4(8)1-2-5(6)11(12)13/h1-3H
InChIKeyRTWCYRIIBXHPBX-UHFFFAOYSA-N
XLogP3.71
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.36
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-bromo-5-chloro-N-iodo-2-nitroaniline 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

CID 58762875
CID 58762875
N-(5-chloro-2-nitrophenyl)-N-phenylnitrous amide
CID 175678990
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
N-(5-chloro-2-nitrophenyl)-N-(2,6-difluorobenzoyl)-2,6-difluorobenzamide
CID 69364164
N-bromo-5-chloro-2-nitroaniline
CID 150892624
N-acetyl-N-(4-chloro-2-nitrophenyl)acetamide
CID 53401332
4-chloro-N-(4-chlorophenyl)-N-methyl-2-nitroaniline
CID 67905475
2-(5-chloro-N-methyl-2-nitroanilino)benzonitrile
CID 115469458
N-[3-(4-chloro-N,2-dinitroanilino)propyl]-N-(4-chloro-2-nitrophenyl)nitramide
CID 135083420
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
4-chloro-2-isocyano-1-nitrobenzene
CID 59763197
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454

Frequently Asked Questions

What is the IUPAC name of N-bromo-5-chloro-N-iodo-2-nitroaniline?
The IUPAC name of N-bromo-5-chloro-N-iodo-2-nitroaniline (CID 87294492) is N-bromo-5-chloro-N-iodo-2-nitroaniline.
What is the SMILES notation for N-bromo-5-chloro-N-iodo-2-nitroaniline?
The canonical SMILES for N-bromo-5-chloro-N-iodo-2-nitroaniline is O=[N+]([O-])c1ccc(Cl)cc1N(Br)I.
What is the InChIKey of N-bromo-5-chloro-N-iodo-2-nitroaniline?
The InChIKey is RTWCYRIIBXHPBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H3BrClIN2O2/c7-10(9)6-3-4(8)1-2-5(6)11(12)13/h1-3H.
What are the key properties of N-bromo-5-chloro-N-iodo-2-nitroaniline?
N-bromo-5-chloro-N-iodo-2-nitroaniline has a molecular weight of 377.36 g/mol, XLogP of 3.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-bromo-5-chloro-N-iodo-2-nitroaniline is sourced from PubChem (CID 87294492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).