4-amino-3-iodobenzonitrile;hydroiodide

C7H6I2N2 — CID 161496000

IUPAC4-amino-3-iodobenzonitrile;hydroiodide
SMILESI.N#Cc1ccc(N)c(I)c1
InChIInChI=1S/C7H5IN2.HI/c8-6-3-5(4-9)1-2-7(6)10;/h1-3H,10H2;1H
InChIKeyDEMVZKXTULNVPY-UHFFFAOYSA-N
MW371.95 g/mol
LogP2.36
Rot. Bonds

About 4-amino-3-iodobenzonitrile;hydroiodide

4-amino-3-iodobenzonitrile;hydroiodide (PubChem CID 161496000) has the molecular formula C7H6I2N2 and a molecular weight of 371.95 g/mol. Its IUPAC name is 4-amino-3-iodobenzonitrile;hydroiodide.

Molecular Properties

Compound Name4-amino-3-iodobenzonitrile;hydroiodide
PubChem CID161496000
Molecular FormulaC7H6I2N2
Molecular Weight371.95 g/mol
Exact Mass371.86
IUPAC Name4-amino-3-iodobenzonitrile;hydroiodide
SMILESI.N#Cc1ccc(N)c(I)c1
InChIInChI=1S/C7H5IN2.HI/c8-6-3-5(4-9)1-2-7(6)10;/h1-3H,10H2;1H
InChIKeyDEMVZKXTULNVPY-UHFFFAOYSA-N
XLogP2.36
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.95
LogP ≤ 52.36
H-Bond Donors ≤ 51
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

4-amino-3-iodo-5-methylbenzonitrile;4-amino-3-methylbenzonitrile
CID 69466609
4-amino-3-methylbenzonitrile
CID 7010316
4-chloro-3-iodobenzonitrile
CID 16659396
3-iodo-4-sulfanylbenzonitrile
CID 91874029
4-amino-3-fluorobenzonitrile;methane
CID 174516091
4-amino-3-hydroxybenzonitrile;hydrochloride
CID 57364476
3-bromo-4-iodobenzonitrile
CID 26598355
3-fluoro-4-iodobenzonitrile
CID 24721521
4-(aminooxymethyl)-3-iodobenzonitrile
CID 58989999
3,5-diamino-4-iodobenzonitrile
CID 131292855
(2-amino-5-cyanophenyl) hypofluorite
CID 142393314
4-tert-butyl-3-iodobenzonitrile
CID 58989887

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-iodobenzonitrile;hydroiodide?
The IUPAC name of 4-amino-3-iodobenzonitrile;hydroiodide (CID 161496000) is 4-amino-3-iodobenzonitrile;hydroiodide.
What is the SMILES notation for 4-amino-3-iodobenzonitrile;hydroiodide?
The canonical SMILES for 4-amino-3-iodobenzonitrile;hydroiodide is I.N#Cc1ccc(N)c(I)c1.
What is the InChIKey of 4-amino-3-iodobenzonitrile;hydroiodide?
The InChIKey is DEMVZKXTULNVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5IN2.HI/c8-6-3-5(4-9)1-2-7(6)10;/h1-3H,10H2;1H.
What are the key properties of 4-amino-3-iodobenzonitrile;hydroiodide?
4-amino-3-iodobenzonitrile;hydroiodide has a molecular weight of 371.95 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-iodobenzonitrile;hydroiodide is sourced from PubChem (CID 161496000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).