2-iodoaniline

C6H6IN — CID 11995

IUPAC2-iodoaniline
SMILESNc1ccccc1I
InChIInChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
InChIKeyUBPDKIDWEADHPP-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.87
Rot. Bonds

About 2-iodoaniline

2-iodoaniline (PubChem CID 11995) has the molecular formula C6H6IN and a molecular weight of 219.03 g/mol. Its IUPAC name is 2-iodoaniline.

Molecular Properties

Compound Name2-iodoaniline
PubChem CID11995
Molecular FormulaC6H6IN
Molecular Weight219.03 g/mol
Exact Mass218.95
IUPAC Name2-iodoaniline
SMILESNc1ccccc1I
InChIInChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2
InChIKeyUBPDKIDWEADHPP-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 2-iodoaniline?
The IUPAC name of 2-iodoaniline (CID 11995) is 2-iodoaniline.
What is the SMILES notation for 2-iodoaniline?
The canonical SMILES for 2-iodoaniline is Nc1ccccc1I.
What is the InChIKey of 2-iodoaniline?
The InChIKey is UBPDKIDWEADHPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN/c7-5-3-1-2-4-6(5)8/h1-4H,8H2.
What are the key properties of 2-iodoaniline?
2-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 2-iodoaniline is sourced from PubChem (CID 11995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).