1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine

C12H9BrI2N2 — CID 114261880

IUPAC1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H9BrI2N2/c13-9-6-8(2-3-10(9)15)17-12-4-1-7(14)5-11(12)16/h1-6,17H,16H2
InChIKeyIRYAULYMINJFDD-UHFFFAOYSA-N
MW514.93 g/mol
LogP4.98
Rot. Bonds2

About 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine

1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine (PubChem CID 114261880) has the molecular formula C12H9BrI2N2 and a molecular weight of 514.93 g/mol. Its IUPAC name is 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine.

Molecular Properties

Compound Name1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
PubChem CID114261880
Molecular FormulaC12H9BrI2N2
Molecular Weight514.93 g/mol
Exact Mass513.80
IUPAC Name1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine
SMILESNc1cc(I)ccc1Nc1ccc(I)c(Br)c1
InChIInChI=1S/C12H9BrI2N2/c13-9-6-8(2-3-10(9)15)17-12-4-1-7(14)5-11(12)16/h1-6,17H,16H2
InChIKeyIRYAULYMINJFDD-UHFFFAOYSA-N
XLogP4.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.93
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-N-[3-bromo-4-(trifluoromethoxy)phenyl]-4-iodobenzene-1,2-diamine
CID 107335757
4-(2-amino-4-iodoanilino)benzene-1,2-dicarbonitrile
CID 107787081
4-N-(3-bromo-4-iodophenyl)-2-chloro-5-methylbenzene-1,4-diamine
CID 114261885
4-iodo-1-N-(4-methylsulfanylphenyl)benzene-1,2-diamine
CID 66066450
1-N-(6-chloro-3-pyridinyl)-4-iodobenzene-1,2-diamine
CID 156571441
4-iodo-1-N-(4-methylsulfonylphenyl)benzene-1,2-diamine
CID 66066064
5-(2-amino-4-iodoanilino)-2-methylisoindole-1,3-dione
CID 66066254
1-N-(3-ethoxyphenyl)-4-iodobenzene-1,2-diamine
CID 66066299
4-iodo-1-N-(2,4,5-trichlorophenyl)benzene-1,2-diamine
CID 66066255
3-amino-4-(4-bromo-3-fluoroanilino)benzonitrile
CID 65436660
1-N-(4-bromo-3-chlorophenyl)-4-methylbenzene-1,2-diamine
CID 107618565
4-N-(2-chloro-5-iodophenyl)benzene-1,2,4-triamine
CID 114258531

Frequently Asked Questions

What is the IUPAC name of 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine?
The IUPAC name of 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine (CID 114261880) is 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine.
What is the SMILES notation for 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine?
The canonical SMILES for 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine is Nc1cc(I)ccc1Nc1ccc(I)c(Br)c1.
What is the InChIKey of 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine?
The InChIKey is IRYAULYMINJFDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrI2N2/c13-9-6-8(2-3-10(9)15)17-12-4-1-7(14)5-11(12)16/h1-6,17H,16H2.
What are the key properties of 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine?
1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine has a molecular weight of 514.93 g/mol, XLogP of 4.98, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(3-bromo-4-iodophenyl)-4-iodobenzene-1,2-diamine is sourced from PubChem (CID 114261880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).