4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline

C14H12BrIN2O2 — CID 107576779

IUPAC4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)cc(C)c1Br
InChIInChI=1S/C14H12BrIN2O2/c1-8-5-11(6-9(2)14(8)15)17-10-3-4-13(18(19)20)12(16)7-10/h3-7,17H,1-2H3
InChIKeyUDTZNMIAACJCBB-UHFFFAOYSA-N
MW447.07 g/mol
LogP5.32
Rot. Bonds3

About 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline

4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline (PubChem CID 107576779) has the molecular formula C14H12BrIN2O2 and a molecular weight of 447.07 g/mol. Its IUPAC name is 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline.

Molecular Properties

Compound Name4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
PubChem CID107576779
Molecular FormulaC14H12BrIN2O2
Molecular Weight447.07 g/mol
Exact Mass445.91
IUPAC Name4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline
SMILESCc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)cc(C)c1Br
InChIInChI=1S/C14H12BrIN2O2/c1-8-5-11(6-9(2)14(8)15)17-10-3-4-13(18(19)20)12(16)7-10/h3-7,17H,1-2H3
InChIKeyUDTZNMIAACJCBB-UHFFFAOYSA-N
XLogP5.32
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.07
LogP ≤ 55.32
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

N-(4-bromo-3-methoxyphenyl)-3-iodo-4-nitroaniline
CID 106494681
N-(4-tert-butylphenyl)-3-iodo-4-nitroaniline
CID 106493911
N-(3-iodo-4-nitrophenyl)-2,3-dimethylaniline
CID 106493948
N-(4-chloro-2-methylphenyl)-3-iodo-4-nitroaniline
CID 114256275
N-(3-iodo-4-nitrophenyl)-1,5-dimethylpyrazol-3-amine
CID 114253810
2,4,6-trifluoro-N-(3-iodo-4-nitrophenyl)aniline
CID 106494562
3-iodo-N-(1-methylcyclopropyl)-4-nitroaniline
CID 106493352
3-(3-iodo-4-nitroanilino)-4,4-dimethylpentan-1-ol
CID 106350723
2-N-(3-iodo-4-nitrophenyl)-3-methylbutane-1,2-diamine
CID 106493472
3-bromo-1-iodo-2-methyl-4-nitrobenzene
CID 70549188
N-(3-iodo-4-nitrophenyl)-2-methyloxolan-3-amine
CID 103873043
4-(4-bromo-3,5-dimethylanilino)-2-methylbenzoic acid
CID 107575463

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline?
The IUPAC name of 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline (CID 107576779) is 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline.
What is the SMILES notation for 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline?
The canonical SMILES for 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline is Cc1cc(Nc2ccc([N+](=O)[O-])c(I)c2)cc(C)c1Br.
What is the InChIKey of 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline?
The InChIKey is UDTZNMIAACJCBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrIN2O2/c1-8-5-11(6-9(2)14(8)15)17-10-3-4-13(18(19)20)12(16)7-10/h3-7,17H,1-2H3.
What are the key properties of 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline?
4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline has a molecular weight of 447.07 g/mol, XLogP of 5.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-iodo-4-nitrophenyl)-3,5-dimethylaniline is sourced from PubChem (CID 107576779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).