N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline

C12H7BrClIN2O2 — CID 114262297

IUPACN-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H7BrClIN2O2/c13-8-6-7(4-5-10(8)15)16-11-3-1-2-9(14)12(11)17(18)19/h1-6,16H
InChIKeyHNPAOKLKVHZNTQ-UHFFFAOYSA-N
MW453.46 g/mol
LogP5.36
Rot. Bonds3

About N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline

N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline (PubChem CID 114262297) has the molecular formula C12H7BrClIN2O2 and a molecular weight of 453.46 g/mol. Its IUPAC name is N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline.

Molecular Properties

Compound NameN-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
PubChem CID114262297
Molecular FormulaC12H7BrClIN2O2
Molecular Weight453.46 g/mol
Exact Mass451.84
IUPAC NameN-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline
SMILESO=[N+]([O-])c1c(Cl)cccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H7BrClIN2O2/c13-8-6-7(4-5-10(8)15)16-11-3-1-2-9(14)12(11)17(18)19/h1-6,16H
InChIKeyHNPAOKLKVHZNTQ-UHFFFAOYSA-N
XLogP5.36
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.46
LogP ≤ 55.36
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'}

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Related Compounds

3-chloro-N-(3-chlorophenyl)-2-nitroaniline
CID 113459239
3-chloro-N-(4-chlorophenyl)-2-nitroaniline
CID 104838744
N-(2-bromophenyl)-3-chloro-2-nitroaniline
CID 104838746
3-(3-chloro-2-nitroanilino)benzonitrile
CID 104838745
3-chloro-N-(3,5-difluorophenyl)-2-nitroaniline
CID 104838755
2-(3-bromo-4-iodoanilino)-6-chlorobenzonitrile
CID 114262114
1-N-(3-chloro-2-nitrophenyl)-3-N,3-N,4-trimethylbenzene-1,3-diamine
CID 104839121
3-chloro-N-(4-ethylphenyl)-2-nitroaniline
CID 113459244
3-chloro-N-(4-methoxyphenyl)-2-nitroaniline
CID 71609935
5-(3-chloro-2-nitroanilino)-2-methylbenzoic acid
CID 104835176
1-(4-bromo-3-chloro-2-nitrophenyl)-2-(3-chloro-2-nitrophenyl)hydrazine
CID 170430604
3-N-(4-bromo-3-fluorophenyl)-1-N-methyl-2-nitrobenzene-1,3-diamine
CID 80842400

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline?
The IUPAC name of N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline (CID 114262297) is N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline.
What is the SMILES notation for N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline?
The canonical SMILES for N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline is O=[N+]([O-])c1c(Cl)cccc1Nc1ccc(I)c(Br)c1.
What is the InChIKey of N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline?
The InChIKey is HNPAOKLKVHZNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrClIN2O2/c13-8-6-7(4-5-10(8)15)16-11-3-1-2-9(14)12(11)17(18)19/h1-6,16H.
What are the key properties of N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline?
N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline has a molecular weight of 453.46 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-4-iodophenyl)-3-chloro-2-nitroaniline is sourced from PubChem (CID 114262297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).