N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline

C14H12BrIN2O2 — CID 66065478

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

About N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline

N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline (PubChem CID 66065478) has the molecular formula C14H12BrIN2O2 and a molecular weight of 447.07 g/mol. Its IUPAC name is N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline.

Molecular Properties

Compound NameN-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
PubChem CID66065478
Molecular FormulaC14H12BrIN2O2
Molecular Weight447.07 g/mol
Exact Mass445.91
IUPAC NameN-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline
SMILESCC(Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Br)cc1
InChIInChI=1S/C14H12BrIN2O2/c1-9(10-2-4-11(15)5-3-10)17-13-7-6-12(16)8-14(13)18(19)20/h2-9,17H,1H3
InChIKeyBCUBCESCEWZSEK-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

4-bromo-N-[1-(4-methylphenyl)ethyl]-2-nitroaniline
CID 43746616
4-[1-(4-bromophenyl)ethylamino]-3-nitrobenzaldehyde
CID 78906904
4-iodo-2-nitro-N-(1-thiophen-3-ylethyl)aniline
CID 66065103
5-[1-(4-bromo-2-nitroanilino)ethyl]benzene-1,3-diol
CID 107705938
3-bromo-N-[1-(4-iodophenyl)ethyl]-4-nitroaniline
CID 82861759
N-[1-(4-bromophenyl)ethyl]-2-methyl-4-nitroaniline
CID 43719915
2-(4-iodo-2-nitroanilino)propanoic acid
CID 66064852
4-iodo-N-(3-methylpentan-2-yl)-2-nitroaniline
CID 66065681
4-bromo-N-[1-(4-bromophenyl)ethyl]-3-nitroaniline
CID 79767910
2,4-dibromo-N-[1-(4-iodophenyl)ethyl]aniline
CID 43780861
4-bromo-2-methyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]aniline
CID 43094676
N-[1-(4-chlorophenyl)ethyl]-4-methyl-2-nitroaniline
CID 43718670

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline?
The IUPAC name of N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline (CID 66065478) is N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline.
What is the SMILES notation for N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline?
The canonical SMILES for N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline is CC(Nc1ccc(I)cc1[N+](=O)[O-])c1ccc(Br)cc1.
What is the InChIKey of N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline?
The InChIKey is BCUBCESCEWZSEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2O2/c1-9(10-2-4-11(15)5-3-10)17-13-7-6-12(16)8-14(13)18(19)20/h2-9,17H,1H3.
What are the key properties of N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline?
N-[1-(4-bromophenyl)ethyl]-4-iodo-2-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 N-[1-(4-bromophenyl)ethyl]-4-iodo-2-nitroaniline is sourced from PubChem (CID 66065478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).