3,5-diamino-4-iodobenzonitrile

C7H6IN3 — CID 131292855

IUPAC3,5-diamino-4-iodobenzonitrile
SMILESN#Cc1cc(N)c(I)c(N)c1
InChIInChI=1S/C7H6IN3/c8-7-5(10)1-4(3-9)2-6(7)11/h1-2H,10-11H2
InChIKeyRBCBQEMPQRIDHV-UHFFFAOYSA-N
MW259.05 g/mol
LogP1.33
Rot. Bonds

About 3,5-diamino-4-iodobenzonitrile

3,5-diamino-4-iodobenzonitrile (PubChem CID 131292855) has the molecular formula C7H6IN3 and a molecular weight of 259.05 g/mol. Its IUPAC name is 3,5-diamino-4-iodobenzonitrile.

Molecular Properties

Compound Name3,5-diamino-4-iodobenzonitrile
PubChem CID131292855
Molecular FormulaC7H6IN3
Molecular Weight259.05 g/mol
Exact Mass258.96
IUPAC Name3,5-diamino-4-iodobenzonitrile
SMILESN#Cc1cc(N)c(I)c(N)c1
InChIInChI=1S/C7H6IN3/c8-7-5(10)1-4(3-9)2-6(7)11/h1-2H,10-11H2
InChIKeyRBCBQEMPQRIDHV-UHFFFAOYSA-N
XLogP1.33
TPSA75.83 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.05
LogP ≤ 51.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3,5-diamino-4-iodobenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3,5-diamino-4-hydroxybenzonitrile
CID 121474242
4-amino-3-iodobenzonitrile;hydroiodide
CID 161496000
4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
CID 69466609
2,6-diaminopyridine-4-carbonitrile
CID 55284821
3-fluoro-4,5-diiodobenzonitrile
CID 130840586
3-amino-4-fluoro-5-(trifluoromethyl)benzonitrile
CID 130971497
3-amino-4-methylbenzonitrile;ethane
CID 145234513
3-amino-4-fluoro-5-methoxybenzonitrile
CID 131288203
3-amino-5-bromo-4-(trifluoromethyl)benzonitrile
CID 130849030
3-amino-5-(azetidin-3-yl)-4-chlorobenzonitrile
CID 86708596
3-amino-5-iodo-4-pent-3-ynoxybenzonitrile
CID 104803947
3-(2-amino-4-cyano-6-iodophenoxy)propanoic acid
CID 63950297

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-4-iodobenzonitrile?
The IUPAC name of 3,5-diamino-4-iodobenzonitrile (CID 131292855) is 3,5-diamino-4-iodobenzonitrile.
What is the SMILES notation for 3,5-diamino-4-iodobenzonitrile?
The canonical SMILES for 3,5-diamino-4-iodobenzonitrile is N#Cc1cc(N)c(I)c(N)c1.
What is the InChIKey of 3,5-diamino-4-iodobenzonitrile?
The InChIKey is RBCBQEMPQRIDHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6IN3/c8-7-5(10)1-4(3-9)2-6(7)11/h1-2H,10-11H2.
What are the key properties of 3,5-diamino-4-iodobenzonitrile?
3,5-diamino-4-iodobenzonitrile has a molecular weight of 259.05 g/mol, XLogP of 1.33, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-4-iodobenzonitrile is sourced from PubChem (CID 131292855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).