4-iodoaniline

C6H6IN — CID 10893

IUPAC4-iodoaniline
SMILESNc1ccc(I)cc1
InChIInChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKeyVLVCDUSVTXIWGW-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.87
Rot. Bonds

About 4-iodoaniline

4-iodoaniline (PubChem CID 10893) has the molecular formula C6H6IN and a molecular weight of 219.03 g/mol. Its IUPAC name is 4-iodoaniline.

Molecular Properties

Compound Name4-iodoaniline
PubChem CID10893
Molecular FormulaC6H6IN
Molecular Weight219.03 g/mol
Exact Mass218.95
IUPAC Name4-iodoaniline
SMILESNc1ccc(I)cc1
InChIInChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2
InChIKeyVLVCDUSVTXIWGW-UHFFFAOYSA-N
XLogP1.87
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.03
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodoaniline?
The IUPAC name of 4-iodoaniline (CID 10893) is 4-iodoaniline.
What is the SMILES notation for 4-iodoaniline?
The canonical SMILES for 4-iodoaniline is Nc1ccc(I)cc1.
What is the InChIKey of 4-iodoaniline?
The InChIKey is VLVCDUSVTXIWGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN/c7-5-1-3-6(8)4-2-5/h1-4H,8H2.
What are the key properties of 4-iodoaniline?
4-iodoaniline has a molecular weight of 219.03 g/mol, XLogP of 1.87, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodoaniline is sourced from PubChem (CID 10893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).