3-bromo-N-iodo-N-phenylaniline

C12H9BrIN — CID 143818011

IUPAC3-bromo-N-iodo-N-phenylaniline
SMILESBrc1cccc(N(I)c2ccccc2)c1
InChIInChI=1S/C12H9BrIN/c13-10-5-4-8-12(9-10)15(14)11-6-2-1-3-7-11/h1-9H
InChIKeyMLVYKJNDUAEWBW-UHFFFAOYSA-N
MW374.02 g/mol
LogP4.94
Rot. Bonds2

About 3-bromo-N-iodo-N-phenylaniline

3-bromo-N-iodo-N-phenylaniline (PubChem CID 143818011) has the molecular formula C12H9BrIN and a molecular weight of 374.02 g/mol. Its IUPAC name is 3-bromo-N-iodo-N-phenylaniline.

Molecular Properties

Compound Name3-bromo-N-iodo-N-phenylaniline
PubChem CID143818011
Molecular FormulaC12H9BrIN
Molecular Weight374.02 g/mol
Exact Mass372.90
IUPAC Name3-bromo-N-iodo-N-phenylaniline
SMILESBrc1cccc(N(I)c2ccccc2)c1
InChIInChI=1S/C12H9BrIN/c13-10-5-4-8-12(9-10)15(14)11-6-2-1-3-7-11/h1-9H
InChIKeyMLVYKJNDUAEWBW-UHFFFAOYSA-N
XLogP4.94
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.02
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-iodo-N-phenylaniline?
The IUPAC name of 3-bromo-N-iodo-N-phenylaniline (CID 143818011) is 3-bromo-N-iodo-N-phenylaniline.
What is the SMILES notation for 3-bromo-N-iodo-N-phenylaniline?
The canonical SMILES for 3-bromo-N-iodo-N-phenylaniline is Brc1cccc(N(I)c2ccccc2)c1.
What is the InChIKey of 3-bromo-N-iodo-N-phenylaniline?
The InChIKey is MLVYKJNDUAEWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrIN/c13-10-5-4-8-12(9-10)15(14)11-6-2-1-3-7-11/h1-9H.
What are the key properties of 3-bromo-N-iodo-N-phenylaniline?
3-bromo-N-iodo-N-phenylaniline has a molecular weight of 374.02 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-iodo-N-phenylaniline is sourced from PubChem (CID 143818011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).