3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline

C14H12BrIN2O2 — CID 82861759

IUPAC3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C14H12BrIN2O2/c1-9(10-2-4-11(16)5-3-10)17-12-6-7-14(18(19)20)13(15)8-12/h2-9,17H,1H3
InChIKeyVFQUWWVBWPYHTK-UHFFFAOYSA-N
MW447.07 g/mol
LogP5.14
Rot. Bonds4

About 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline

3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline (PubChem CID 82861759) has the molecular formula C14H12BrIN2O2 and a molecular weight of 447.07 g/mol. Its IUPAC name is 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline.

Molecular Properties

Compound Name3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
PubChem CID82861759
Molecular FormulaC14H12BrIN2O2
Molecular Weight447.07 g/mol
Exact Mass445.91
IUPAC Name3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
SMILESCC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(I)cc1
InChIInChI=1S/C14H12BrIN2O2/c1-9(10-2-4-11(16)5-3-10)17-12-6-7-14(18(19)20)13(15)8-12/h2-9,17H,1H3
InChIKeyVFQUWWVBWPYHTK-UHFFFAOYSA-N
XLogP5.14
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.07
LogP ≤ 55.14
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-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82865256
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
N-[1-(4-fluorophenyl)ethyl]-3-iodo-4-nitroaniline
CID 106493194
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
CID 66065478
3-bromo-N-[1-(5-bromofuran-2-yl)ethyl]-4-nitroaniline
CID 104653215
3-iodo-4-nitro-N-(1-phenylethyl)aniline
CID 106493116
3-bromo-4-nitro-N-(1-pyrazin-2-ylethyl)aniline
CID 82865241
N-[1-(3,4-dimethylphenyl)ethyl]-3-methyl-4-nitroaniline
CID 63455070
3-bromo-N-[1-(2-methylpyrazol-3-yl)ethyl]-4-nitroaniline
CID 106758020
3-bromo-N-heptan-4-yl-4-nitroaniline
CID 82864207
5-[1-(3-fluoro-4-nitroanilino)ethyl]benzene-1,3-diol
CID 107707016
4-bromo-3-chloro-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 107619228

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline?
The IUPAC name of 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline (CID 82861759) is 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline.
What is the SMILES notation for 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline?
The canonical SMILES for 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline is CC(Nc1ccc([N+](=O)[O-])c(Br)c1)c1ccc(I)cc1.
What is the InChIKey of 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline?
The InChIKey is VFQUWWVBWPYHTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2O2/c1-9(10-2-4-11(16)5-3-10)17-12-6-7-14(18(19)20)13(15)8-12/h2-9,17H,1H3.
What are the key properties of 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline?
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline has a molecular weight of 447.07 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline is sourced from PubChem (CID 82861759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).