3-iodoaniline

C6H6IN — CID 12271

IUPAC3-iodoaniline
SMILESNc1cccc(I)c1
InChIInChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyFFCSRWGYGMRBGD-UHFFFAOYSA-N
MW219.03 g/mol
LogP1.87
Rot. Bonds

About 3-iodoaniline

3-iodoaniline (PubChem CID 12271) has the molecular formula C6H6IN and a molecular weight of 219.03 g/mol. Its IUPAC name is 3-iodoaniline.

Molecular Properties

Compound Name3-iodoaniline
PubChem CID12271
Molecular FormulaC6H6IN
Molecular Weight219.03 g/mol
Exact Mass218.95
IUPAC Name3-iodoaniline
SMILESNc1cccc(I)c1
InChIInChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2
InChIKeyFFCSRWGYGMRBGD-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 3-iodoaniline?
The IUPAC name of 3-iodoaniline (CID 12271) is 3-iodoaniline.
What is the SMILES notation for 3-iodoaniline?
The canonical SMILES for 3-iodoaniline is Nc1cccc(I)c1.
What is the InChIKey of 3-iodoaniline?
The InChIKey is FFCSRWGYGMRBGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6IN/c7-5-2-1-3-6(8)4-5/h1-4H,8H2.
What are the key properties of 3-iodoaniline?
3-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 3-iodoaniline is sourced from PubChem (CID 12271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).