2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile

C12H7BrIN3 — CID 114262113

IUPAC2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H7BrIN3/c13-10-6-9(1-2-11(10)14)17-12-5-8(7-15)3-4-16-12/h1-6H,(H,16,17)
InChIKeyPSYXUEYBSIZVTM-UHFFFAOYSA-N
MW400.02 g/mol
LogP4.06
Rot. Bonds2

About 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile

2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile (PubChem CID 114262113) has the molecular formula C12H7BrIN3 and a molecular weight of 400.02 g/mol. Its IUPAC name is 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
PubChem CID114262113
Molecular FormulaC12H7BrIN3
Molecular Weight400.02 g/mol
Exact Mass398.89
IUPAC Name2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
SMILESN#Cc1ccnc(Nc2ccc(I)c(Br)c2)c1
InChIInChI=1S/C12H7BrIN3/c13-10-6-9(1-2-11(10)14)17-12-5-8(7-15)3-4-16-12/h1-6H,(H,16,17)
InChIKeyPSYXUEYBSIZVTM-UHFFFAOYSA-N
XLogP4.06
TPSA48.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.02
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-3-chloroanilino)pyridine-4-carbonitrile
CID 107620396
2-(3-bromo-4-iodoanilino)pyridine-4-carbothioamide
CID 114262123
2-anilinopyridine-4-carbonitrile
CID 24696970
3-amino-2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile
CID 114261881
3-bromo-4-iodobenzonitrile
CID 26598355
N-(2-bromophenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109178790
2-(pyridin-3-ylamino)pyridine-4-carbonitrile
CID 24702433
2-(4-fluoro-2-iodoanilino)pyridine-4-carbonitrile
CID 79766787
2-(2-bromo-4-methylanilino)pyridine-4-carbonitrile
CID 24706091
2-[3-(methoxymethyl)anilino]pyridine-4-carbonitrile
CID 54965543
N-(3-bromophenyl)-2-(3-cyanoanilino)pyridine-4-carboxamide
CID 109178798
2-(quinolin-3-ylamino)pyridine-4-carbonitrile
CID 62783439

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile?
The IUPAC name of 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile (CID 114262113) is 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile?
The canonical SMILES for 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile is N#Cc1ccnc(Nc2ccc(I)c(Br)c2)c1.
What is the InChIKey of 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile?
The InChIKey is PSYXUEYBSIZVTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7BrIN3/c13-10-6-9(1-2-11(10)14)17-12-5-8(7-15)3-4-16-12/h1-6H,(H,16,17).
What are the key properties of 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile?
2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile has a molecular weight of 400.02 g/mol, XLogP of 4.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromo-4-iodoanilino)pyridine-4-carbonitrile is sourced from PubChem (CID 114262113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).