4-iodo-N-prop-2-enylaniline

C9H10IN — CID 62140116

IUPAC4-iodo-N-prop-2-enylaniline
SMILESC=CCNc1ccc(I)cc1
InChIInChI=1S/C9H10IN/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6,11H,1,7H2
InChIKeyZHFXPMIKTMFRBM-UHFFFAOYSA-N
MW259.09 g/mol
LogP2.89
Rot. Bonds3

About 4-iodo-N-prop-2-enylaniline

4-iodo-N-prop-2-enylaniline (PubChem CID 62140116) has the molecular formula C9H10IN and a molecular weight of 259.09 g/mol. Its IUPAC name is 4-iodo-N-prop-2-enylaniline.

Molecular Properties

Compound Name4-iodo-N-prop-2-enylaniline
PubChem CID62140116
Molecular FormulaC9H10IN
Molecular Weight259.09 g/mol
Exact Mass258.99
IUPAC Name4-iodo-N-prop-2-enylaniline
SMILESC=CCNc1ccc(I)cc1
InChIInChI=1S/C9H10IN/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6,11H,1,7H2
InChIKeyZHFXPMIKTMFRBM-UHFFFAOYSA-N
XLogP2.89
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.09
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-iodo-N-prop-2-enylaniline?
The IUPAC name of 4-iodo-N-prop-2-enylaniline (CID 62140116) is 4-iodo-N-prop-2-enylaniline.
What is the SMILES notation for 4-iodo-N-prop-2-enylaniline?
The canonical SMILES for 4-iodo-N-prop-2-enylaniline is C=CCNc1ccc(I)cc1.
What is the InChIKey of 4-iodo-N-prop-2-enylaniline?
The InChIKey is ZHFXPMIKTMFRBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10IN/c1-2-7-11-9-5-3-8(10)4-6-9/h2-6,11H,1,7H2.
What are the key properties of 4-iodo-N-prop-2-enylaniline?
4-iodo-N-prop-2-enylaniline has a molecular weight of 259.09 g/mol, XLogP of 2.89, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-iodo-N-prop-2-enylaniline is sourced from PubChem (CID 62140116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).