N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline

C12H9BrClIN2 — CID 107632508

IUPACN-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2ccc(Br)cn2)c(I)c1
InChIInChI=1S/C12H9BrClIN2/c13-8-1-3-10(16-6-8)7-17-12-4-2-9(14)5-11(12)15/h1-6,17H,7H2
InChIKeyBPECYKUSKRPTSP-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.71
Rot. Bonds3

About N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline

N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline (PubChem CID 107632508) has the molecular formula C12H9BrClIN2 and a molecular weight of 423.48 g/mol. Its IUPAC name is N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline.

Molecular Properties

Compound NameN-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
PubChem CID107632508
Molecular FormulaC12H9BrClIN2
Molecular Weight423.48 g/mol
Exact Mass421.87
IUPAC NameN-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline
SMILESClc1ccc(NCc2ccc(Br)cn2)c(I)c1
InChIInChI=1S/C12H9BrClIN2/c13-8-1-3-10(16-6-8)7-17-12-4-2-9(14)5-11(12)15/h1-6,17H,7H2
InChIKeyBPECYKUSKRPTSP-UHFFFAOYSA-N
XLogP4.71
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline?
The IUPAC name of N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline (CID 107632508) is N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline.
What is the SMILES notation for N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline?
The canonical SMILES for N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline is Clc1ccc(NCc2ccc(Br)cn2)c(I)c1.
What is the InChIKey of N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline?
The InChIKey is BPECYKUSKRPTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClIN2/c13-8-1-3-10(16-6-8)7-17-12-4-2-9(14)5-11(12)15/h1-6,17H,7H2.
What are the key properties of N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline?
N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline has a molecular weight of 423.48 g/mol, XLogP of 4.71, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-pyridinyl)methyl]-4-chloro-2-iodoaniline is sourced from PubChem (CID 107632508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).