3-iodo-N-methylaniline

C7H8IN — CID 11075306

IUPAC3-iodo-N-methylaniline
SMILESCNc1cccc(I)c1
InChIInChI=1S/C7H8IN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKeyKWXWYCMFWSWUQK-UHFFFAOYSA-N
MW233.05 g/mol
LogP2.33
Rot. Bonds1

About 3-iodo-N-methylaniline

3-iodo-N-methylaniline (PubChem CID 11075306) has the molecular formula C7H8IN and a molecular weight of 233.05 g/mol. Its IUPAC name is 3-iodo-N-methylaniline.

Molecular Properties

Compound Name3-iodo-N-methylaniline
PubChem CID11075306
Molecular FormulaC7H8IN
Molecular Weight233.05 g/mol
Exact Mass232.97
IUPAC Name3-iodo-N-methylaniline
SMILESCNc1cccc(I)c1
InChIInChI=1S/C7H8IN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3
InChIKeyKWXWYCMFWSWUQK-UHFFFAOYSA-N
XLogP2.33
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.05
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-methylaniline?
The IUPAC name of 3-iodo-N-methylaniline (CID 11075306) is 3-iodo-N-methylaniline.
What is the SMILES notation for 3-iodo-N-methylaniline?
The canonical SMILES for 3-iodo-N-methylaniline is CNc1cccc(I)c1.
What is the InChIKey of 3-iodo-N-methylaniline?
The InChIKey is KWXWYCMFWSWUQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8IN/c1-9-7-4-2-3-6(8)5-7/h2-5,9H,1H3.
What are the key properties of 3-iodo-N-methylaniline?
3-iodo-N-methylaniline has a molecular weight of 233.05 g/mol, XLogP of 2.33, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-methylaniline is sourced from PubChem (CID 11075306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).